chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C6H14O | C6H14O | A14B6C | [
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"dipe",
"esp_O(C(C)C)C(C)C"
] | [
"DS_xs942mj0c3dx_0",
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] | 2023-12-02T04:40:39 | 5407783532549124320646146497203933164484937668352290399869505436398818866987845476972447895407141745542098578387841245537540804865270715891305086047557523 | CO_5407783532549124320646146 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C5H9F3Li2O2S8 | C5F3H9Li2O2S8 | A9B8C5D3E2F2 | [
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] | [
"DS_xs942mj0c3dx_0"
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"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
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C9H8F6LiNO4S2 | C9F6H8LiNO4S2 | A9B8C6D4E2FG | [
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"toluene_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 3845554783451728449405711382608386771289542337458293369877145187972987992328502252316407676567397092691003508614244063064689360770258331104730574544648556 | CO_3845554783451728449405711 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C9H4F18LiNO5S2 | C9F18H4LiNO5S2 | A18B9C5D4E2FG | [
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C5H9F3Li2OS8 | C5F3H9Li2OS8 | A9B8C5D3E2F | [
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C4H3F7Li2OS8 | C4F7H3Li2OS8 | A8B7C4D3E2F | [
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C7H14F3Li2NO2S9 | C7F3H14Li2NO2S9 | A14B9C7D3E2F2G | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"H",
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C4H10O2S | C4H10O2S | A10B4C2D | [
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"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"H",
"Li",
"N",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H8F4O | C5F4H8O | A8B5C4D | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"H",
"Li",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C4H10Li2O2S8 | C2H5LiOS4 | A5B4C2DE | [
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C7H8F10LiNO5S2 | C7F10H8LiNO5S2 | A10B8C7D5E2FG | [
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C8H6F14LiNO6S2 | C8F14H6LiNO6S2 | A14B8C6D6E2FG | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H12O | C5H12O | A12B5C | [
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"epe",
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"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 7597746029746844296322833821715779969039758746818963403690834844982976548781552705711879814157801585562038922842975359369821556751391599133631491106759980 | CO_7597746029746844296322833 | ComBat | [
"Rasha Atwi",
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"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C4H6F6LiNO5S3 | C4F6H6LiNO5S3 | A6B6C5D4E3FG | [
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] | [
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false
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"g3",
"esp_O(CCOCCOC)CCOC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 13200158341907480809099576665435022875032609116169395051456677514317754776353983710214516906698558212856382433111514638987007871831868782723061499093862385 | CO_1320015834190748080909957 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
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C3H8O2S | C3H8O2S | A8B3C2D | [
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8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
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false
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"ems",
"esp_S(=O)(=O)(CC)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 9498978808855242965947870363521606369754135039207550744177257351317115353181183080403306442741061934541200782011781634295053127049842033218139565100437394 | CO_9498978808855242965947870 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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0
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C4H10O3S | C4H10O3S | A10B4C3D | [
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[
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false,
false
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0
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"des",
"esp_S(=O)(OCC)OCC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12069927061474697874208350431172306335713550572676276750421722959435900021194410941999411613047501771736337553617185139990099482904463339936950956027839747 | CO_1206992706147469787420835 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
0
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0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
Li2S8 | LiS4 | A4B | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3
] | [
"Li",
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] | [
0.2,
0.8
] | 2 | 10 | [
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0
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[
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] | [
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[
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[
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] | [
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false
] | [
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"ps"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 11559999965331997917115006038516180675235386599420318325828557217593214335024323626730056192336969524452790984437123420497871816776688209490310755560183010 | CO_1155999996533199791711500 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
0
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0.11038502296008477,
0.0021193924408336277,
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C4H10O3S | C4H10O3S | A10B4C3D | [
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8,
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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0.5555555555555556,
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[
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] | [
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false,
false
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"des",
"esp_S(=O)(OCC)OCC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12069927061474697874208350431172306335713550572676276750421722959435900021194410941999411613047501771736337553617185139990099482904463339936950956027839747 | CO_1206992706147469787420835 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C3H6F3Li2NO2S9 | C3F3H6Li2NO2S9 | A9B6C3D3E2F2G | [
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6,
6,
6,
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1
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C5H12Li2OS8 | C5H12Li2OS8 | A12B8C5D2E | [
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C8H18O4 | C4H9O2 | A9B4C2 | [
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C4H10Li2O2S9 | C4H10Li2O2S9 | A10B9C4D2E2 | [
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C5H12O | C5H12O | A12B5C | [
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1,
1,
1,
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1,
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"H",
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"mtbe",
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] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 3383936542386884087144744621079405491212595488239206818421183334585921066622588098541303010719307063969643628021241171624726427299309623271564619534991987 | CO_3383936542386884087144744 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C4H4F6Li2OS8 | C4F6H4Li2OS8 | A8B6C4D4E2F | [
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"btfe_ps"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 5870147622858587905380782395719911075787798431874980108867227053807355806697197174065042749446196253513672130943972271224185097609481522709232556245495615 | CO_5870147622858587905380782 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C5H12O | C5H12O | A12B5C | [
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6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O"
] | [
0.2777777777777778,
0.6666666666666666,
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false
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0
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"mtbe",
"esp_O(C(C)(C)C)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 3383936542386884087144744621079405491212595488239206818421183334585921066622588098541303010719307063969643628021241171624726427299309623271564619534991987 | CO_3383936542386884087144744 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C5H10N2O | C5H10N2O | A10B5C2D | [
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6,
6,
6,
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1,
1,
1,
1,
1,
1,
1,
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1
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"N",
"O"
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[
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] | [
false,
false,
false
] | [
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0,
0
] | 0 | 11848332037446392452014909337012565543572637622436441941005952869587680555245467663128056327884657496344348943213950476672626513579746052067570568911535393 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -381.32852 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T00:52:01 | 3565510908228176236714117523762488741754953565631166137364441622180633017274913850555348030637477245365373481119026431830695987480306467723041636556988125 | PO_3565510908228176236714117 | null | null | null | [
"dmi",
"esp_O=C1N(CCN1C)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12656756597158601289033737768454067950060326728622507137085113695738055951846035860983739277967453238889943984699755823283141060111212403129252696968065209 | CO_1265675659715860128903373 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.10314376545390322,
0.11038502296008477,
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0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C3H5N | C3H5N | A5B3C | [
7,
6,
6,
6,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | 3 | 9 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
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[
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[
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[
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] | [
false,
false,
false
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"Li",
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"Si"
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C3H5N | C3H5N | A5B3C | [
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"Rasha Atwi",
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"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
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"Si"
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C10H18F6LiNO8S2 | C10F6H18LiNO8S2 | A18B10C8D6E2FG | [
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"Rasha Atwi",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"F",
"H",
"Li",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C8H10F10LiNO6S2 | C8F10H10LiNO6S2 | A10B10C8D6E2FG | [
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"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"F",
"H",
"Li",
"N",
"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C7H3F15LiNO5S2 | C7F15H3LiNO5S2 | A15B7C5D3E2FG | [
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C8H18Li2O4S8 | C4H9LiO2S4 | A9B4C4D2E | [
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"H",
"Li",
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C6H6F6LiN3O4S2 | C6F6H6LiN3O4S2 | A6B6C6D4E3F2G | [
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C7H8F8Li2O2S8 | C7F8H8Li2O2S8 | A8B8C8D7E2F2 | [
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"C",
"F",
"H",
"Li",
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"P",
"Si"
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C3H6O2 | C3H6O2 | A6B3C2 | [
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"Rasha Atwi",
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"H",
"Li",
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"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C7H9F9LiNO6S2 | C7F9H9LiNO6S2 | A9B9C7D6E2FG | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"H",
"Li",
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"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H9F3O | C5F3H9O | A9B5C3D | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C4H6N2 | C2H3N | A3B2C | [
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6,
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1,
1,
1,
1,
1
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"C",
"H",
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"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 10348682259527255936323125085397298426681105557200331134491915355947765373100410024842129489319022484616146648420901033953034557708668776710321999122901387 | CO_1034868225952725593632312 | ComBat | [
"Rasha Atwi",
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"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C6H6F8O2 | C3F4H3O | A4B3C3D | [
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"tfee"
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"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C10H22O5 | C10H22O5 | A22B10C5 | [
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] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 9229748560244967782876805029935632541198051171449460274050395279588012193649937643922404028559875705622291013472363559286584341148851895866306568161383370 | CO_9229748560244967782876805 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C6H15Li2O4PS8 | C6H15Li2O4PS8 | A15B8C6D4E2F | [
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] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 8761848363800934948011783338382060992422364968870264962431007708063857974579554366200204392249276236618374345321939664177731173454853399124901407316376476 | CO_8761848363800934948011783 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.11038502296008477,
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0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C6H6F8O2 | C3F4H3O | A4B3C3D | [
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9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"F",
"H",
"O"
] | [
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0.36363636363636365,
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0
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[
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0
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
2.338704,
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[
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[
3.855897,
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[
3.934993,
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] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11413290444896000960869763444677603424647562768822154423050450846907449056855156675120302818984679353962154117790517732330914532055731042209139168213515403 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -1,181.482136 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T01:13:40 | 7814974719846941563524320523064563110540838564959088249100660601235652888249317768324826518673954635773866996029055951642684378175233704602975895597449462 | PO_7814974719846941563524320 | null | null | null | [
"tfee"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 6742380255189008914490029370252099543911944906519876874846844093741608032598388975552852914871462977727835473588405556012475833513491296773188976613937213 | CO_6742380255189008914490029 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C3H6O2 | C3H6O2 | A6B3C2 | [
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | 3 | 11 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
2.779964,
0.945441,
0.020912
],
[
2.781885,
-0.65467,
0.806245
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12118618990160476192515815106637125130270313164121060793244404809190567934150477913778562476623910438721800578141413722704609925845070404365009345166179586 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -268.407346 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T21:07:04 | 690102169331891748837066414640413921739955652981190792381973433919842534455203202418039851707948403334497080927459019129931301518065065539912544529574163 | PO_6901021693318917488370664 | null | null | null | [
"ma",
"esp_O(C(=O)C)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 10267407968889548936734961322927140558091731284186141563801124778527038114890328362625158329751816351961750088268076911167847075536473860249731648784884151 | CO_1026740796888954893673496 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.2184740374425998,
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0.373719533733663,
0.0307311903920876,
0.017838219710349698,
0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C2H3N | C2H3N | A3B2C | [
7,
6,
6,
1,
1,
1
] | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | 3 | 6 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.074116,
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],
[
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0.057878
],
[
2.23511,
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0.057877
],
[
4.076251,
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],
[
4.076257,
0.482633,
-0.809428
],
[
4.076255,
0.407322,
0.968665
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11352800419359151982477900528112610245096991248347587006777715099163898587548122597587160183295959282885854248153755010944585851710176068079041447167917640 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -132.762758 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T19:23:14 | 10734230341722099243287162820096823087350437334373451117257084477353179844298073692172612926337962569462233403345441262568935494849398326556791844598616615 | PO_1073423034172209924328716 | null | null | null | [
"acn",
"esp_N#CC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 2452278176564949462373596330636989246003443087350737987315139400943299062195000387975945663404121409926592478313513663953717878017607530860638901443969502 | CO_2452278176564949462373596 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.0307311903920876,
0.017838219710349698,
0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C7H14F3NO2S | C7F3H14NO2S | A14B7C3D2EF | [
16,
9,
9,
9,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.25,
0.10714285714285714,
0.5,
0.03571428571428571,
0.07142857142857142,
0.03571428571428571
] | 6 | 28 | [
[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
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2.398215
],
[
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],
[
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],
[
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],
[
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],
[
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],
[
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],
[
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],
[
-1.993606,
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],
[
-0.393554,
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-2.289282
],
[
-1.501413,
-3.022435,
1.818652
],
[
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-2.702348,
3.450314
],
[
-1.105084,
-1.363783,
2.316884
],
[
-0.974147,
-2.561456,
-2.506962
],
[
-0.494983,
-1.499043,
-3.841208
],
[
0.645267,
-1.836808,
-2.534196
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10715674268864059132435742477892928074404817754184405368792516967650657178070423602857819224857470458417187911225017597716659498698494431002989247944155691 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -1,178.079943 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T00:04:36 | 9767300401643136048620822111251933909887422198710337448058056498799321330195181518177767182825822305168173640146993708813959560207706609442809005829691508 | PO_9767300401643136048620822 | null | null | null | [
"dpt",
"esp_S(=O)(=O)(N(CCC)CCC)C(F)(F)F"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 4962448133171970063672377081708006806874109787027004878983734164220230860649011761447918449549624460688819854788357015318394285791150071211571005189547667 | CO_4962448133171970063672377 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.2184740374425998,
0.14288237371953375,
0.373719533733663,
0.0307311903920876,
0.017838219710349698,
0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C6H14O2 | C3H7O | A7B3C | [
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] | 3 | 22 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.753726,
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],
[
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],
[
2.736984,
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],
[
1.204287,
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0.514214
],
[
0.686795,
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],
[
3.420688,
-2.14035,
1.784846
],
[
3.086419,
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],
[
1.124532,
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],
[
3.124917,
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],
[
0.794785,
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1.177852
],
[
0.779109,
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C8H12F6LiNO4S2 | C8F6H12LiNO4S2 | A12B8C6D4E2FG | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"Si"
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C6H14O3 | C6H14O3 | A14B6C3 | [
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"degdme"
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 1403904739256800835450460723895298187467694762294788424649761855104499922672945977993782359872576758467840306726487001308249442496796366896915274959853812 | CO_1403904739256800835450460 | ComBat | [
"Rasha Atwi",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C6H14O2 | C3H7O | A7B3C | [
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"pegdme"
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 12625276548520844264510301308511380791587310401296061760856498320047471493345830502186533312701423353156554726585828050480814446309752473208275682492838769 | CO_1262527654852084426451030 | ComBat | [
"Rasha Atwi",
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"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H9F3O2 | C5F3H9O2 | A9B5C3D2 | [
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C7H4F12O | C7F12H4O | A12B7C4D | [
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"H",
"Li",
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"Si"
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C6H6F9O3P | C6F9H6O3P | A9B6C6D3E | [
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"Li",
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"Si"
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C8H15F6LiNO8PS2 | C8F6H15LiNO8PS2 | A15B8C8D6E2FGH | [
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"Rasha Atwi",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C4H4F6O | C4F6H4O | A6B4C4D | [
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"hfme",
"esp_FC(F)(F)C(OC)C(F)(F)F"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 2579098133600051697491813890364074708431834287246105241058614165422287229640024529479861826897479262970353535531469759983605855497729800711243909281693765 | CO_2579098133600051697491813 | ComBat | [
"Rasha Atwi",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H12O2S | C5H12O2S | A12B5C2D | [
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] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
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"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C7H4F12O | C7F12H4O | A12B7C4D | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"Li",
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C4H4F6O | C4F6H4O | A6B4C4D | [
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"H",
"Li",
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C5H7F6LiN2O5S2 | C5F6H7LiN2O5S2 | A7B6C5D5E2F2G | [
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C5H10F2O | C5F2H10O | A10B5C2D | [
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C4H9Li2NOS8 | C4H9Li2NOS8 | A9B8C4D2EF | [
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C7H8F8O2 | C7F8H8O2 | A8B8C7D2 | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"F",
"H",
"Li",
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"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H10F2Li2OS8 | C5F2H10Li2OS8 | A10B8C5D2E2F | [
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 8951660849196571639466252841822198705193582197075602523628968501813332706768553183389266727894645790431578315670475875300038239214723892596673354824423497 | CO_8951660849196571639466252 | ComBat | [
"Rasha Atwi",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C2H6S2 | CH3S | A3BC | [
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1,
1,
1,
1,
1
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"H",
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0.6,
0.2
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"dmds",
"esp_S(SC)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12443924083611405535764459085270504869332414624925015362640613396155081339144912211970647096124163366059228804788397547249754085828391691367349060780881588 | CO_1244392408361140553576445 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C12H22F6LiNO9S2 | C12F6H22LiNO9S2 | A22B12C9D6E2FG | [
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C12H26O3 | C12H26O3 | A26B12C3 | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C2H6Li2S10 | CH3LiS5 | A5B3CD | [
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"dmds_ps"
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 9137292642277915760494965697184953912530828786691991009621222815892360734042606623304265399862672138144283801207675202339967442960128450940695369524146121 | CO_9137292642277915760494965 | ComBat | [
"Rasha Atwi",
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"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C2H6O3S | C2H6O3S | A6B3C2D | [
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1,
1,
1,
1,
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1
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0.5,
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"dms",
"esp_S(=O)(OC)OC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12442233622760795691333090478499797859673797456071400641333283583474625151684775787489986710946029542892441657113674241294552312745938222628881369067679040 | CO_1244223362276079569133309 | ComBat | [
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"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C2H6Li2O3S9 | C2H6Li2O3S9 | A9B6C3D2E2 | [
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] | [
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"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C4H8O | C4H8O | A8B4C | [
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6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O"
] | [
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"thf",
"esp_O1CCCC1"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 4329797759340847930701920134201036147203728750288435288639708390024933956415791650511115728472673284682402026400277090471959559630866699440844524932541289 | CO_4329797759340847930701920 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
0
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C2H6Li2OS9 | C2H6Li2OS9 | A9B6C2D2E | [
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[
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"dmso_ps"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 3612451590005471617103646825356190670298754836478745217078622324947129758811302181677695816643643654089305619948052290259427326853913543199008912876076043 | CO_3612451590005471617103646 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
0
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C2H6O3S | C2H6O3S | A6B3C2D | [
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8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O",
"S"
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0.5,
0.25,
0.08333333333333333
] | 4 | 12 | [
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0
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[
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0
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[
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] | [
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[
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] | [
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false
] | [
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"dms",
"esp_S(=O)(OC)OC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 12442233622760795691333090478499797859673797456071400641333283583474625151684775787489986710946029542892441657113674241294552312745938222628881369067679040 | CO_1244223362276079569133309 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
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0,
0
]
] | [
0
] | 2023 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C5H4F8O | C5F8H4O | A8B5C4D | [
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1
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C5H10Li2OS8 | C5H10Li2OS8 | A10B8C5D2E | [
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C10H18F6LiNO5S2 | C10F6H18LiNO5S2 | A18B10C6D5E2FG | [
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"Li",
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"Si"
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C4H4F6Li2OS8 | C4F6H4Li2OS8 | A8B6C4D4E2F | [
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"DS_xs942mj0c3dx_0"
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"F",
"H",
"Li",
"N",
"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C2H6OS | C2H6OS | A6B2CD | [
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1,
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1
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"dmso",
"esp_S(=O)(C)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 4175170791498501798908201765017129782219784034961459449741811555467458536227285712541472272764002162185238385187565647187851178899360804281321601899914000 | CO_4175170791498501798908201 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C7H16O | C7H16O | A16B7C | [
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"hme",
"esp_O(CCCCCC)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 162885886722064792826934644562042631348689677695506401434214026442870886754969911714695736480912264054332751324144871372432626263394685678240249294163828 | CO_1628858867220647928269346 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C7H16O | C7H16O | A16B7C | [
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"hme",
"esp_O(CCCCCC)C"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 162885886722064792826934644562042631348689677695506401434214026442870886754969911714695736480912264054332751324144871372432626263394685678240249294163828 | CO_1628858867220647928269346 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H10O | C5H10O | A10B5C | [
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"methf"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 11540091460540596014680716204533063879948101994506077007895808249103037450749780362941915876452205179066185163630361939110963680978892465647282874332003361 | CO_1154009146054059601468071 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C12H26Li2O3S8 | C12H26Li2O3S8 | A26B12C8D3E2 | [
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C5H10O | C5H10O | A10B5C | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
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"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C3H6O2 | C3H6O2 | A6B3C2 | [
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"dol"
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] | 2023-12-02T00:17:01 | 8055622860993728792320571278673025448227001867057141248158163848899009405538795463419922697405448540796435182838828812134609012831874881115598311722849079 | CO_8055622860993728792320571 | ComBat | [
"Rasha Atwi",
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"H",
"Li",
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"O",
"S",
"P",
"Si"
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C6H6F9Li2O3PS8 | C6F9H6Li2O3PS8 | A9B8C6D6E3F2G | [
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] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C5H12Li2OS8 | C5H12Li2OS8 | A12B8C5D2E | [
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"mtbe_ps"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 12044161914092415683470397306438989005117464066818252517454572366037772979885085948991393627820445794732595221743209341933225432604930906864286422866957429 | CO_1204416191409241568347039 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
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0
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] | [
0
] | 2023 | [
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0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C7H8F10LiNO5S2 | C7F10H8LiNO5S2 | A10B8C7D5E2FG | [
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[
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] | [
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false
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0
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"tfepe_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 8223175131066306279481432304151374959356757753699257444722231828988778034815105485472242050399319563339363684765914266506667354788551425038756032762412915 | CO_8223175131066306279481432 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
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]
] | [
0
] | 2023 | [
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0.11038502296008477,
0.0021193924408336277,
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C6H10F6LiNO6S3 | C6F6H10LiNO6S3 | A10B6C6D6E3FG | [
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[
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[
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] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10021571824403282119548944292846137262019024194581105546535103615011685075816698994968650653618491624973311386186866567403562407281191091028441702125007118 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -2,541.920887 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T19:44:18 | 12732936580271202209164759857574580106122970937494108040870365923805324822891748032031786785059117252067195760845545029744771787947241086036931708334936196 | PO_1273293658027120220916475 | null | null | null | [
"ipms_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 11789797975645611856239727405374997760650481071998986907970387460785143523048419511542090604257603730661018663979240591960881627194587521026342509192267676 | CO_1178979797564561185623972 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.0307311903920876,
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0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
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