cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25582/data.2021-04.2206446/1956352
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207583/1956353
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207741/1956354
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207763/1956355
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207218/1956356
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207105/1956357
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207457/1956358
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207029/1956359
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207241/1956360
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207443/1956361
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206691/1956362
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207625/1956363
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207631/1956364
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207778/1956365
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206249/1956366
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208574/1956367
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206443/1956368
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207124/1956369
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207499/1956370
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207602/1956371
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207168/1956372
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207122/1956373
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206325/1956374
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207198/1956375
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207576/1956376
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207610/1956377
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207954/1956378
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207571/1956379
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206440/1956380
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207210/1956381
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207007/1956382
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206656/1956383
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207508/1956384
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207131/1956385
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207115/1956386
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208225/1956387
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206960/1956388
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207461/1956389
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207606/1956390
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208353/1956391
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206455/1956392
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207327/1956393
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207525/1956394
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207633/1956395
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206354/1956396
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207252/1956397
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207423/1956398
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207739/1956399
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207684/1956400
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208048/1956401
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207213/1956402
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206671/1956403
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206477/1956404
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207677/1956405
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207394/1956406
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207016/1956407
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206907/1956408
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207054/1956409
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208110/1956410
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206311/1956411
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207161/1956412
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207450/1956413
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208576/1956414
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207573/1956415
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206447/1956416
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207771/1956417
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207229/1956418
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207418/1956419
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206924/1956420
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207255/1956421
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207260/1956422
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208244/1956423
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207033/1956424
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206101/1956425
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207603/1956426
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207604/1956427
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207094/1956428
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207766/1956429
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208445/1956430
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206426/1956431
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206660/1956432
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207097/1956433
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206908/1956434
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207139/1956435
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207165/1956436
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207520/1956437
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206920/1956438
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208023/1956439
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207543/1956440
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206583/1956441
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207258/1956442
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207123/1956443
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207802/1956444
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207964/1956445
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206898/1956446
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206912/1956447
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207320/1956448
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207045/1956449
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206993/1956450
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2208446/1956451
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206421/1956452
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206904/1956453
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207290/1956454
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206731/1956455
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2206651/1956456
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207784/1956457
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207271/1956458
title: Data for EMSL Project 49499 from April 2021
DOI: 10.25582/data.2021-04.2207214/1956459
title: Data for EMSL Project 49499 from April 2021
DOI: 10.5281/zenodo.7341258
title: Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"

description: This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files: "structures.json", containing 3335 unique structures found in the exploration, and "energies.json", containing 2227 elementary steps and its energies found in the exploration In the file "structures.json", the following keys are used to characterize a structure: _id: the ID of the structure nAtoms: the total number of atoms in the structure atoms: the XYZ coordinates of the atoms in atomic units charge: the total charge of the structure multiplicity: the spin multiplicity 2S+1 of the structure label: the position of the structure on the minimum energy pathway In the file "energies.json", there are two major fields: structures and reactions. In the field "structures", the keys are: id: the ID of structure (can be linked to XYZ coordinates in "structures.json") label: the position of the structure on the minimum energy pathway energy_dft: PBE-D3BJ/def2-SVP total energy in atomic units energy_hf: HF/cc-pVDZ total energy in atomic units energy_ccsd: CCSD/cc-pVDZ total energy in atomic units energy_ccsd_t: CCSD(T)/cc-pVDZ total energy in atomic units energy_gibbs_correction: PBE-D3BJ/def2-SVP Gibbs free energy correction in atomic units In the field "reactions", the keys are: id: the ID of the elementary step lhs: the structure IDs on the left-hand side of the reaction rhs: the structure IDs on the right-hand side of the reaction type: regular or barrierless barrierless: binary key to indicate whether the elementary step has a barrier ts: ID of the transition state structure reaction: the ID of the reaction to which the elementary step belongs Due to the nature of exploration, certain structures can be explored from multiple elementary steps. Therefore, duplicated structures are common in the reaction exploration. In "structures.json", we de-duplicated the structures and only list the unique ones. The coordinates (in bohr) and global attributes like spin multiplicity and charge are provided. In "energies.json", each "step" represents an elementary step. 1260 of the steps are barrierless, while 967 of the steps have a barrier. The structures keys cited in "lhs", "rhs", and "ts" are before de-duplication. The "id" in each structure key points to the unique, de-duplicated structure in "structures.json". The main catalytical pathways (figure 9) can be found in the dataset with the following elementary_step IDs: 62066d2fb8e290f3afb607e2 6206704db8e290f3afb607e3 62067db7b8e290f3afb607e4 620a6d49b8e290f3afb607e5 620a6dbeb8e290f3afb607e6 620a6e2fb8e290f3afb607e7 620a6e78b8e290f3afb607e8 620a7f01b8e290f3afb607e9 620a7f54b8e290f3afb607ea
DOI: 10.17171/1-2-1326-29
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-3
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-30
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-31
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-32
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-33
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-34
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-35
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-36
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-37
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-38
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-39
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-4
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams
DOI: 10.17171/1-2-1326-40
title: Medieval Diagram
title: MAPD1326

description: Length of Seasons: The description in the text and the diagrams in the manuscripts coincide well. The purpose of the diagram is solely to show that the four equal quadrants of the zodiac contain four unequal lengths of the year and what those lengths are. Initially the circle of the twelve signs is laid out, usually within a circular band, sometimes on the outside of a single circle. The four cardinal points ABΓΔ are set anti-clockwise at 90-degree intervals, beginning with A at Aries 0° and at 12 o'clock. Two perpendicular diameters connect the pairs of points AΓ and BΔ. The letter Θ appears at the centerpoint, where the diameters intersect.
description: Medieval Diagrams