Name: ANI-2x-wB97MD3BJ-def2TZVPP
License: CC-BY-4.0

Dataset

ANI-2x-wB97MD3BJ-def2TZVPP

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Name	ANI-2x-wB97MD3BJ-def2TZVPP
Extended ID	ANI-2x-wB97MD3BJ-def2TZVPP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_yxeu6us2i6dh_0
Description	ANI-2x-wB97MD3BJ-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the wB97M level of theory with D3 and BJ energy corrections, using the def2-TZVPP basis set. Configuration sets are divided by number of atoms per structure. Uncorrected SCF energy values and dipoles are recorded in the metadata.
Authors	Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros
DOI	10.60732/5bd01ed9 https://commons.datacite.org/doi.org/10.60732/5bd01ed9 https://doi.datacite.org/dois/10.60732%2F5bd01ed9 https://doi.org/10.60732/5bd01ed9 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MD3BJ-def2TZVPP." ColabFit, 2024. https://doi.org/10.60732/5bd01ed9. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (28.42%) Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.55%) S (2.78%)
Number of Configurations	9,650,572
Number of Atoms	146,715,621
Links	https://doi.org/10.5281/zenodo.10108942 https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name	ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_2 — Configurations with 2 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_3 — Configurations with 3 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_4 — Configurations with 4 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_5 — Configurations with 5 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_6 — Configurations with 6 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_7 — Configurations with 7 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_8 — Configurations with 8 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_9 — Configurations with 9 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_10 — Configurations with 10 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_11 — Configurations with 11 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_12 — Configurations with 12 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_13 — Configurations with 13 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_14 — Configurations with 14 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_15 — Configurations with 15 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_16 — Configurations with 16 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_17 — Configurations with 17 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_18 — Configurations with 18 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_19 — Configurations with 19 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_20 — Configurations with 20 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_21 — Configurations with 21 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_22 — Configurations with 22 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_23 — Configurations with 23 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_24 — Configurations with 24 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_25 — Configurations with 25 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_26 — Configurations with 26 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_27 — Configurations with 27 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_28 — Configurations with 28 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_29 — Configurations with 29 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_30 — Configurations with 30 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_31 — Configurations with 31 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_32 — Configurations with 32 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_33 — Configurations with 33 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_34 — Configurations with 34 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_35 — Configurations with 35 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_36 — Configurations with 36 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_37 — Configurations with 37 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_38 — Configurations with 38 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_39 — Configurations with 39 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_40 — Configurations with 40 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_41 — Configurations with 41 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_42 — Configurations with 42 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_43 — Configurations with 43 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_44 — Configurations with 44 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_45 — Configurations with 45 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_46 — Configurations with 46 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_47 — Configurations with 47 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_48 — Configurations with 48 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_49 — Configurations with 49 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_50 — Configurations with 50 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_51 — Configurations with 51 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_52 — Configurations with 52 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_53 — Configurations with 53 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_54 — Configurations with 54 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_55 — Configurations with 55 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_56 — Configurations with 56 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_57 — Configurations with 57 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_58 — Configurations with 58 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_62 — Configurations with 62 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset ANI-2x-wB97MD3BJ-def2TZVPP_num_atoms_63 — Configurations with 63 atoms from ANI-2x-wB97MD3BJ-def2TZVPP dataset
Configuration Sets by ID	CS_02s3x6jjofz6_0 CS_06jgwoeaa8he_0 CS_0ai8ib2ptigp_0 CS_133h59doi4hz_0 CS_1jvm5dsx3xz6_0 CS_27f5cp87470b_0 CS_2k637gptf17r_0 CS_2njky5srmocl_0 CS_365ti9bl8aan_0 CS_3omel1gwv9dj_0 CS_3rz0zxybs0ne_0 CS_4ad44mk06mub_0 CS_4r5dz7gc0n57_0 CS_58bo2j6r2k7d_0 CS_5e0ka8xxfxqu_0 CS_5u8383amkkh6_0 CS_7c8flaszry4e_0 CS_7rqn3uids2p5_0 CS_8ucmxbxdj03i_0 CS_9l1qfceyndhb_0 CS_9t1kcdv1fel4_0 CS_cekadwggfwgj_0 CS_d2uoc3aubeh4_0 CS_dwh5gff0c33k_0 CS_ee1xfkymonly_0 CS_enak4556fg7w_0 CS_er6qtrzy2qd6_0 CS_f97zf15p70wn_0 CS_hwhpd06988nk_0 CS_i2wd6gbffum0_0 CS_iv10egbzva3f_0 CS_j4vj0ox1lfoa_0 CS_jf5e1pivi42n_0 CS_jx6k27qpx4fl_0 CS_kkqwqkcqbjti_0 CS_o84cpi2i8pfs_0 CS_ocux4xant1ss_0 CS_pfv1nf4h27wt_0 CS_pnjkvz5qr8uc_0 CS_ppzzl7zsrz3g_0 CS_pxu566dmkv7t_0 CS_q1ukwdnn37br_0 CS_q4zt4htsvcje_0 CS_r3pv0ckebuk1_0 CS_rj8m3lgepezy_0 CS_rp76htjgshnb_0 CS_rskgwsvv17sk_0 CS_ryq8e1theuiq_0 CS_s0c3gkxthnmh_0 CS_s4y5am04zp6q_0 CS_srxpqwubsvey_0 CS_tdlqv5a0dl1t_0 CS_tni1v7yvh2yr_0 CS_vl74t4nl5hb4_0 CS_x2zxqjtonovp_0 CS_xt7pj44oalyz_0 CS_yrguk0z7m678_0 CS_z5fgvvkuiqvv_0 CS_zuiutp242bur_0
Calculated Properties	PO_1001923638710943585093901 PO_1002102096421285009940406 PO_1002915058373040278735656 PO_1003055438563969785491719 PO_1006499574763054070100066 PO_1010516546090713337705390 PO_1011297493243435837667754 PO_1014199963813464106567983 PO_1015677593699173286683090 PO_1017298375009296189047889 PO_1017582782714998829299011 PO_1022606310882358392924460 PO_1023163353284590193333463 PO_1025765808494112177239246 PO_1029687060210873420195681 PO_1033569618744822157062048 PO_1034540415995674041483223 PO_1034696465033348213712845 PO_1037624995866194947060610 PO_1037740047407340389741451 PO_1038550126371514731424128 PO_1039532470138313350144064 PO_1045295245419540627485184 PO_1045570812646811286228354 PO_1046064055174516634409127 PO_1046455807424468418542422 PO_1047981455615636902211315 PO_1048590960912574909501152 PO_1048841449403577368122056 PO_1050071790852295870549280 PO_1052184018283309241352893 PO_1053551285080533593311670 PO_1056907596308652584018984 PO_1058350387110373850091661 PO_1063623906332587429529099 PO_1066077174160891582659703 PO_1067655564253480513043047 PO_1068713957892849820312587 PO_1076508076044187695967833 PO_1077505690917334521801094 PO_1079001441101709185516047 PO_1079143844923194911640188 PO_1079981772233929367157387 PO_1081801212061244460359273 PO_1082076879954819154023620 PO_1085557667691641243271468 PO_1086826217707294594119480 PO_1089634506591025983460386 PO_1089673433868104433887276 PO_1095759995143103823399241 PO_1097571710093833477148773 PO_1098716827640010559750482 PO_1100059735276463178359608 PO_1103169013275376442933284 PO_1103657739106105269322423 PO_1106395087453514472364963 PO_1111094277672808984628695 PO_1111949105364511793383738 PO_1112537346429049798369283 PO_1112812399078432103297418 PO_1115311586253701941511389 PO_1120134119290511521642382 PO_1123962557429396943032536 PO_1125850547263707878224495 PO_1126488457238227436338974 PO_1126573114922773893328411 PO_1127472033954654042054064 PO_1128223713540397188622548 PO_1132587197505755492038641 PO_1135949055951325194746779 PO_1137112226864318136867954 PO_1141345706579801236264739 PO_1146703775865945986841523 PO_1147099283476895575667587 PO_1150602589034056401828735 PO_1152388123272083537274303 PO_1156450276531286794688389 PO_1158559013477468047534324 PO_1159373936810818327186067 PO_1164084155254568743634265 PO_1166390794916037808235054 PO_1170111428440059604996271 PO_1170324627188148912990981 PO_1177543172286313271451616 PO_1177685779676167435852642 PO_1183143327129840552192909 PO_1183354577996924048012108 PO_1187924241246879769737003 PO_1188848534634714772931186 PO_1190471572678506529778322 PO_1193733499641411547248552 PO_1195289274654804652839508 PO_1197155564868591670800074 PO_1199738780707071090140231 PO_1202389912886509223855642 PO_1203623143864786476700616 PO_1203913133994758793079341 PO_1205883699427673953575599 PO_1206648009422774415118138 PO_1207604196172866734586175 PO_1209162339584990719665972 PO_1210782130182714818034866 PO_1212028203251748012837022 PO_1218124949313915720063075 PO_1221050279082146734819032 PO_1223535764351408363962090 PO_1224462473682517758686522 PO_1227224237932233770227920 PO_1228703988600264566644308 PO_1232304881686011985533458 PO_1237271192164063487368213 PO_1242508653161090113273028 PO_1247377118241064281232980 PO_1248166400070556725901081 PO_1252554465217509512318354 PO_1255254874468401527914247 PO_1256394360924142000843563 PO_1257198145591608757034184 PO_1261263812566586519580135 PO_1263723911766958365552108 PO_1264479261315658557769273 PO_1264818868246002810740176 PO_1265113032152450021382698 PO_1271026602369342749651852 PO_1271115276445818947644251 PO_1271866575679984669375553 PO_1271912852949041487320477 PO_1272296725401740165149098 PO_1272584597549032512389054 PO_1273831697630290077021268 PO_1274279616336712195763439 PO_1274491478596405758590655 PO_1274985899898378660024129 PO_1277261158902802685836132 PO_1278420724134459075772486 PO_1278758962310165676751062 PO_1282521487289500328013798 PO_1290925940679785212070891 PO_1291111496667491773893586 PO_1294955684255925945271905 PO_1296344269399472685808576 PO_1297959456884344987172439 PO_1299953499815432962290274 PO_1300574367627724201961957 PO_1303488381208504945169459 PO_1310362311745064643040364 PO_1318784769487802424579102 PO_1320919639268972715642413 PO_1321665106957926330698792 PO_1323751518303913042389505 PO_1326641707802541410666565 PO_1327044615980959021410904 PO_1332802457492623729515034 PO_1335138986137091013416782 PO_1335622517233938980845907 PO_1336708759236629197719924 PO_1338573546677430945280479 PO_1338629928894723673457141 PO_1340222481470758279434978 PO_1424682595097841675585261 PO_1501182022707871149006180 PO_1588293477437976564339339 PO_1607834185009226674940109 PO_1656734142382037792641123 PO_1675700396155078534320261 PO_1687790864347457485095830 PO_1709695548602361678437992 PO_1710115368521738058370292 PO_1811379600071047020880987 PO_1860787073858136574922096 PO_1923060575491098728357791 PO_1926064571301588428933325 PO_1926968408115202541041356 PO_1980773801782197509427264 PO_2018900230896182630655917 PO_2034431257824505109792062 PO_2041057771629675408830356 PO_2074443738598272219227198 PO_2099206895910236403985390 PO_2116687117874233382822685 PO_2140325654903495793703270 PO_2144569790193279875198055 PO_2151865217367104319273809 PO_2156599418913557977562883 PO_2163157362612203977130768 PO_2166129758825355846273999 PO_2180732226298786153340313 PO_2257930887947241332219245 PO_2303407418137241900067206 PO_2353086378049856878196848 PO_2355556510052590353008511 PO_2371981955499125570267915 PO_2383486831539975011571991 PO_2389304878793255720591805 PO_2396113680689903467413199 PO_2399718885830531635606980 PO_2411042398526789980438960 PO_2429121377428851205031249 PO_2456956806973333356561401 PO_2463309510220272574439533 PO_2530405823203650496630734 PO_2559303560984704356549058 PO_2638996446222036368844462 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ColabFit ID	DS_yxeu6us2i6dh_0
Files	colabfitspec.json

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