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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C4H3F6LiN2O4S2 | C4F6H3LiN2O4S2 | A6B4C4D3E2F2G | [
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"acn_salt"
] | [
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] | 2023-12-02T00:17:00 | 950234207751265403861405043128360008921770953556982255891874493533972726161438477351247208258969350698123222480177956372622958735743695330021471010984583 | CO_9502342077512654038614050 | 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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C5H8F4O | C5F4H8O | A8B5C4D | [
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false
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"tfepe"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 5928794616558206589282640527157808919316290918030059209445026467850599141265199229428591976129055248777807114782868844299921121737136192498340952925601854 | CO_5928794616558206589282640 | 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 |
C6H12 | CH2 | A2B | [
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[
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] | [
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false,
false
] | [
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0
] | 0 | 10077747258187626566561474142990074325349003821890505627302490771671418708452308578402491799884192255169579943416362296441895637381836331570824453228323055 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -235.88637 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T19:14:08 | 6004938019071998997789170064670950033207500163603345781158506151362843891680731124281775904963286805862732220910199076489193284999360223114513485055813583 | PO_6004938019071998997789170 | null | null | null | [
"cyclohexane"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 2937090774389839764161688878687747822891718737913741841555595378875213836754898727828194807154797281271222122570899623401621145166340957114809306047511665 | CO_2937090774389839764161688 | 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 |
C6H12 | CH2 | A2B | [
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[
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false,
false
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0,
0
] | 0 | 10077747258187626566561474142990074325349003821890505627302490771671418708452308578402491799884192255169579943416362296441895637381836331570824453228323055 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -235.899339 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T19:18:29 | 9775312097564419412217208422105047115894328913894359005234295092607025331983998845759612185957099070772338020971719117850808719609764027337474916028056111 | PO_9775312097564419412217208 | null | null | null | [
"cyclohexane"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 2937090774389839764161688878687747822891718737913741841555595378875213836754898727828194807154797281271222122570899623401621145166340957114809306047511665 | CO_2937090774389839764161688 | 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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0.0007064641469445425
] | 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 |
C6H14Li2O3S8 | C6H14Li2O3S8 | A14B8C6D3E2 | [
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] | [
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] | 5 | 33 | [
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C8H18Li2O3S8 | C8H18Li2O3S8 | A18B8C8D3E2 | [
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"H",
"Li",
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"P",
"Si"
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C3H7NO | C3H7NO | A7B3CD | [
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1
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"esp_O=CN(C)C"
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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. | [
"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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C8H18O3 | C8H18O3 | A18B8C3 | [
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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. | [
"C",
"F",
"H",
"Li",
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"O",
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"P",
"Si"
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C4H9F3Si | C4F3H9Si | A9B4C3D | [
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C4H9NO | C4H9NO | A9B4CD | [
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C8H14F6LiNO6S3 | C8F6H14LiNO6S3 | A14B8C6D6E3FG | [
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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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C6H15O4P | C6H15O4P | A15B6C4D | [
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] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
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"H",
"Li",
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"Si"
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C4H9NO | C4H9NO | A9B4CD | [
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C7H9F9LiNO5S2 | C7F9H9LiNO5S2 | A9B9C7D5E2FG | [
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C9H14F9LiN2O6S3 | C9F9H14LiN2O6S3 | A14B9C9D6E3F2G | [
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C2H3Li2NS8 | C2H3Li2NS8 | A8B3C2D2E | [
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C6H6F8Li2O2S8 | C3F4H3LiOS4 | A4B4C3D3EF | [
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"Si"
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C6H14O | C6H14O | A14B6C | [
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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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C6H9F6LiN2O5S2 | C6F6H9LiN2O5S2 | A9B6C6D5E2F2G | [
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C6H14Li2O2S8 | C3H7LiOS4 | A7B4C3DE | [
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C4H4F6O | C4F6H4O | A6B4C4D | [
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"H",
"Li",
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C6H8F6O2 | C3F3H4O | A4B3C3D | [
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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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C6H14O2S | C6H14O2S | A14B6C2D | [
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"dps",
"esp_S(=O)(=O)(CCC)CCC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 11013860084239317915046415484858150358136385097465384121915061104038979149740842558203667199243430301139868935348040188856087686965355098099846910601652275 | CO_1101386008423931791504641 | 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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C8H18O | C8H18O | A18B8C | [
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"dbe",
"esp_O(CCCC)CCCC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 1038823261930272268097113106884799469725192210111304235611765508791519137894037595613464789926812102720919986146186913107261015843559534023326020597559409 | CO_1038823261930272268097113 | 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 |
C6H10F4O2 | C3F2H5O | A5B3C2D | [
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"tfpg",
"esp_FC(F)(COCCOC)C(F)F"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 9195354550928613470020009904790207090226947278283405602566178924898834311583306627690746979066537566461479183823664957648940806362649859151604825183712592 | CO_9195354550928613470020009 | 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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C5H12O | C5H12O | A12B5C | [
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1,
1,
1,
1,
1,
1,
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1,
1
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"O"
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0.6666666666666666,
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0
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0
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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"
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C6H14O2S | C6H14O2S | A14B6C2D | [
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"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
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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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C3H9Li2O4PS8 | C3H9Li2O4PS8 | A9B8C4D3E2F | [
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"tmp_ps"
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 3369142282306971773895660071696203402044482784517229872140938069849167261404619680614879253327773608288342055765946428543890836351576856534699385102287411 | CO_3369142282306971773895660 | 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 |
C6H10F4O2 | C3F2H5O | A5B3C2D | [
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false
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"tfpg",
"esp_FC(F)(COCCOC)C(F)F"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 9195354550928613470020009904790207090226947278283405602566178924898834311583306627690746979066537566461479183823664957648940806362649859151604825183712592 | CO_9195354550928613470020009 | 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
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C3H8O2S | C3H8O2S | A8B3C2D | [
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1,
1,
1,
1,
1,
1,
1
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[
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] | [
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false,
false
] | [
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0,
0
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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",
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C14H26F6LiNO7S2 | C14F6H26LiNO7S2 | A26B14C7D6E2FG | [
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"Li",
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"P",
"Si"
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C5H10N2O | C5H10N2O | A10B5C2D | [
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C3H7NO | C3H7NO | A7B3CD | [
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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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C6H14Li2O2S9 | C6H14Li2O2S9 | A14B9C6D2E2 | [
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C3H7NO | C3H7NO | A7B3CD | [
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C6H10F4Li2OS8 | C6F4H10Li2OS8 | A10B8C6D4E2F | [
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C4H9F3Li2S8Si | C4F3H9Li2S8Si | A9B8C4D3E2F | [
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C6H10F6LiNO7S3 | C6F6H10LiNO7S3 | A10B7C6D6E3FG | [
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C8H10F10LiNO5S2 | C8F10H10LiNO5S2 | A10B10C8D5E2FG | [
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C7H12F6LiNO5S2 | C7F6H12LiNO5S2 | A12B7C6D5E2FG | [
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C4H8Li2OS8 | C4H8Li2OS8 | A8B8C4D2E | [
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"DS_xs942mj0c3dx_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. | [
"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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C5H9F3O | C5F3H9O | A9B5C3D | [
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C4H6N2 | C2H3N | A3B2C | [
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C5H6F9LiN2O6S3 | C5F9H6LiN2O6S3 | A9B6C6D5E3F2G | [
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C10H22O5 | C10H22O5 | A22B10C5 | [
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"H",
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"Si"
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C6H14O3 | C6H14O3 | A14B6C3 | [
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"degdme"
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"DS_xs942mj0c3dx_0"
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"Rasha Atwi",
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"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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C8H14F6LiNO5S2 | C8F6H14LiNO5S2 | A14B8C6D5E2FG | [
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"dipe_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 7554055784060509884132658897268971465373589559539245630398609555536753307196103025713666263871135095748137407883280353716748427214929824614938461237668881 | CO_7554055784060509884132658 | ComBat | [
"Rasha Atwi",
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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"
] | 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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C6H8F6Li2O2S8 | C3F3H4LiOS4 | A4B4C3D3EF | [
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[
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[
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] | [
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false,
false
] | [
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0
] | 0 | 8210383066750337084154877210612294408748496267910085226826211805038857808400743745123064357817923691102181729024972755543497625985248161066367326592588213 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -4,183.841849 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T01:38:17 | 12259148429221421376223026851636019219078377674483236771795106532086989173155260176839069871126633940606115142537838663733642216096653974594282366861142660 | PO_1225914842922142137622302 | null | null | null | [
"dtfeg_ps"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 7769277584660745201329123397159474152346654262782520923375170165246612252996919321469811213737877472869108610418869306374927223689877658044642787148782284 | CO_7769277584660745201329123 | 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,
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0
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] | [
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 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | 2 | 15 | [
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0
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[
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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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[
-2.921611,
0.005836,
-0.013782
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] | [
false,
false,
false
] | [
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0,
0
] | 0 | 4384296116385855821305058929667493713606240494769590855918086058628154300870279105405535242869862179758818785314255609870120978475364444219515913029005664 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -271.577272 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T21:14:08 | 6442889849349799437448603551021842915244890536954351396370152430979001646726736525906660674707994519530993572956805631144344399226478632043210867996232503 | PO_6442889849349799437448603 | null | null | null | [
"toluene"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 10744818600019821051236629047026866068531970689960445056200910801655671468095583655524997841366021513554077058641196784151486484349759784158499819435185386 | CO_1074481860001982105123662 | 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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0.017838219710349698,
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 |
C7H8 | C7H8 | A8B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | 2 | 15 | [
[
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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0.069433
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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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[
-1.671246,
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0.126088
],
[
-2.921611,
0.005836,
-0.013782
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] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4384296116385855821305058929667493713606240494769590855918086058628154300870279105405535242869862179758818785314255609870120978475364444219515913029005664 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -271.585122 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T01:43:16 | 8330224375433873874559377687813231373911194594806313458480350283970143719282297372438796783632099070256349868268317777762906634311591640614987108284375832 | PO_8330224375433873874559377 | null | null | null | [
"toluene"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 10744818600019821051236629047026866068531970689960445056200910801655671468095583655524997841366021513554077058641196784151486484349759784158499819435185386 | CO_1074481860001982105123662 | 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 |
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"
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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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[
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[
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[
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[
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0.16907
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[
-1.491292,
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[
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[
0.950415,
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2.056105
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[
1.325816,
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2.514778
],
[
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[
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[
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1.818652
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[
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3.450314
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[
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2.316884
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[
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[
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-1.499043,
-3.841208
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[
0.645267,
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]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10715674268864059132435742477892928074404817754184405368792516967650657178070423602857819224857470458417187911225017597716659498698494431002989247944155691 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -1,178.04614 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T21:12:08 | 2555717850649279933327570815045037221157978869314594509231055491953469889020602301762815716976281969486172345767235520709561334485572625501307147145367680 | PO_2555717850649279933327570 | 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 |
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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],
[
2.23511,
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],
[
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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 | -132.761696 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T21:14:08 | 4709248085738610238435218050810821132191741912708178367205297259211364254863743215599384314774967824147196462573871694984154764141204299901062269688112160 | PO_4709248085738610238435218 | 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"
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C9H16F6LiNO5S2 | C9F6H16LiNO5S2 | A16B9C6D5E2FG | [
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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"
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C6H12Li2S8 | C3H6LiS4 | A6B4C3D | [
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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"
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C8H18Li2OS8 | C8H18Li2OS8 | A18B8C8D2E | [
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"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 312095624952673333573653617384389243822570499134618386489658020895430895877737056252461650660507114091567154613486986867410041320122017499910616595097777 | CO_3120956249526733335736536 | 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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C3H6Li2O2S8 | C3H6Li2O2S8 | A8B6C3D2E2 | [
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C6H6F10LiNO5S2 | C6F10H6LiNO5S2 | A10B6C6D5E2FG | [
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C3H8Li2O2S9 | C3H8Li2O2S9 | A9B8C3D2E2 | [
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"H",
"Li",
"N",
"O",
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"P",
"Si"
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C5H10Li2N2OS8 | C5H10Li2N2OS8 | A10B8C5D2E2F | [
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"DS_xs942mj0c3dx_0"
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"H",
"Li",
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C2F6LiNO4S2 | C2F6LiNO4S2 | A6B4C2D2EF | [
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C4H6F4Li2OS8 | C4F4H6Li2OS8 | A8B6C4D4E2F | [
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C6H4F12LiNO5S2 | C6F12H4LiNO5S2 | A12B6C5D4E2FG | [
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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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C4H10O2 | C2H5O | A5B2C | [
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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"
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C5H12O2S | C5H12O2S | A12B5C2D | [
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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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"O",
"S",
"P",
"Si"
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C4H10O2 | C2H5O | A5B2C | [
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"Rasha Atwi",
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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. | [
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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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C8H14F6LiNO7S2 | C8F6H14LiNO7S2 | A14B8C7D6E2FG | [
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C5H5F6LiN2O4S2 | C5F6H5LiN2O4S2 | A6B5C5D4E2F2G | [
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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"
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C5H10F2O | C5F2H10O | A10B5C2D | [
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"H",
"Li",
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"Si"
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C7H8F8O2 | C7F8H8O2 | A8B8C7D2 | [
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"fde"
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"DS_xs942mj0c3dx_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. | [
"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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C7H8Li2S8 | C7H8Li2S8 | A8B8C7D2 | [
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"toluene_ps"
] | [
"DS_xs942mj0c3dx_0"
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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",
"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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C12H26O3 | C12H26O3 | A26B12C3 | [
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] | 2023-12-02T04:40:39 | 13183781423981088445054489906092735271446555228190464113434970183535454697116052453475047441990744655942896802768204554999341206641658668845686264021232215 | CO_1318378142398108844505448 | ComBat | [
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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"
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C2H6S2 | CH3S | A3BC | [
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1,
1,
1,
1,
1,
1
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0.6,
0.2
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"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
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"Rasha Atwi",
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"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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C4H6F6LiNO4S4 | C4F6H6LiNO4S4 | A6B6C4D4E4FG | [
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"dmds_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 5107088288758251378356199649230530870664380143370946476633219277434852372784607557554918752118150513646076486441114156138030685401011622640172868985276769 | CO_5107088288758251378356199 | 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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C4H8Li2O2S9 | C4H8Li2O2S9 | A9B8C4D2E2 | [
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false
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"sl_ps"
] | [
"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"
] | 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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] | 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 |
C4H8O | C4H8O | A8B4C | [
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6,
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6,
1,
1,
1,
1,
1,
1,
1,
1
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"C",
"H",
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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 |
C6H10F4O | C6F4H10O | A10B6C4D | [
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1
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[
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"tfeibe"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 2561832622559076847654382767840036733436721268957698967749456065857320732588255662660160676995119241380842474452641133265459720024829746430467277215171424 | CO_2561832622559076847654382 | 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 |
C2H6OS | C2H6OS | A6B2CD | [
16,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"O",
"S"
] | [
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0.6,
0.1,
0.1
] | 4 | 10 | [
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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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] | [
false,
false,
false
] | [
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0
] | 0 | 7424569374651175544331887686766081190691616939896184440842957411881261711558543551027329090628805894329658546494218703632447328093046459394540809170150597 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -553.20011 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T02:03:29 | 6360790074892740937955146675926735545936274250674792260352168747276112576587587363879006759857091516715885892249832676798709785311079130613590379131564293 | PO_6360790074892740937955146 | null | null | null | [
"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",
"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
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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 |
C6H3F13LiNO5S2 | C6F13H3LiNO5S2 | A13B6C5D3E2FG | [
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16,
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1
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[
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] | [
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false
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0
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"tfetfe_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 7633435920654110754635233814856741154090621460305955296104277615268448198829365183146526724647097223692460970750759618064463328996092754911110968008988939 | CO_7633435920654110754635233 | 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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0.10314376545390322,
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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[
0.828197,
-1.075607,
-1.349152
],
[
0.051029,
1.515671,
-1.106025
],
[
0.036055,
1.961079,
0.647482
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5462539344007745109856520266888579745079853061286302947213406240974827455851701338456098132159399670898617201684884832498480127583562121405759982802020952 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -268.357549 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-17T02:04:30 | 7746588845427666819492228341094455247983671659525602175969126065349357255155109577232845166509887492236948159761490046534383275114125084929457035049351555 | PO_7746588845427666819492228 | null | null | null | [
"dol"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 8055622860993728792320571278673025448227001867057141248158163848899009405538795463419922697405448540796435182838828812134609012831874881115598311722849079 | CO_8055622860993728792320571 | 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 |
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