Name: ANI-2x-wB97X-631Gd
License: CC-BY-4.0

Dataset

ANI-2x-wB97X-631Gd

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Name	ANI-2x-wB97X-631Gd
Extended ID	ANI-2x-wB97X-631Gd__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_rde4chkdmm18_0
Description	ANI-2x-wB97X-631Gd 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 Gaussian 09 at the wB97X level of theory using the 6-31G(d) basis set. Configuration sets are divided by number of atoms per structure.
Authors	Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros
DOI	10.60732/ac84253d https://commons.datacite.org/doi.org/10.60732/ac84253d https://doi.datacite.org/dois/10.60732%2Fac84253d https://doi.org/10.60732/ac84253d Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97X-631Gd." ColabFit, 2024. https://doi.org/10.60732/ac84253d. 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	9,651,712
Number of Atoms	146,736,809
Links	https://doi.org/10.5281/zenodo.10108942 https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name	ANI-2x-wB97X-631Gd_num_atoms_17 — Configurations with 17 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_25 — Configurations with 25 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_11 — Configurations with 11 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_12 — Configurations with 12 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_13 — Configurations with 13 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_14 — Configurations with 14 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_15 — Configurations with 15 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_18 — Configurations with 18 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_19 — Configurations with 19 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_20 — Configurations with 20 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_2 — Configurations with 2 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_33 — Configurations with 33 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_34 — Configurations with 34 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_35 — Configurations with 35 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_36 — Configurations with 36 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_37 — Configurations with 37 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_38 — Configurations with 38 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_39 — Configurations with 39 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_40 — Configurations with 40 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_41 — Configurations with 41 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_42 — Configurations with 42 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_43 — Configurations with 43 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_44 — Configurations with 44 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_45 — Configurations with 45 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_46 — Configurations with 46 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_47 — Configurations with 47 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_48 — Configurations with 48 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_49 — Configurations with 49 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_50 — Configurations with 50 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_51 — Configurations with 51 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_52 — Configurations with 52 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_53 — Configurations with 53 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_54 — Configurations with 54 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_55 — Configurations with 55 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_56 — Configurations with 56 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_57 — Configurations with 57 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_58 — Configurations with 58 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_62 — Configurations with 62 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_63 — Configurations with 63 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_16 — Configurations with 16 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_3 — Configurations with 3 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_4 — Configurations with 4 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_5 — Configurations with 5 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_6 — Configurations with 6 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_7 — Configurations with 7 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_8 — Configurations with 8 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_9 — Configurations with 9 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_10 — Configurations with 10 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_21 — Configurations with 21 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_22 — Configurations with 22 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_23 — Configurations with 23 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_24 — Configurations with 24 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_26 — Configurations with 26 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_27 — Configurations with 27 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_28 — Configurations with 28 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_29 — Configurations with 29 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_30 — Configurations with 30 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_31 — Configurations with 31 atoms from ANI-2x-wB97X-631Gd dataset ANI-2x-wB97X-631Gd_num_atoms_32 — Configurations with 32 atoms from ANI-2x-wB97X-631Gd dataset
Configuration Sets by ID	CS_2zr8phomd43e_0 CS_34gttfw1le11_0 CS_3yxkn5g1l8qw_0 CS_4hx4pxybspe7_0 CS_4lmmttlx6qd4_0 CS_4uqykdt9p59c_0 CS_4wi5svw9outa_0 CS_5s202tzang6h_0 CS_7ctzsp56x2l9_0 CS_7qiwaq8rvr8h_0 CS_8eog7o7iycbc_0 CS_8tiij5pbu7z5_0 CS_akly41ossptc_0 CS_alg75kaor2o1_0 CS_axdqvkr2w50b_0 CS_buo67vi0jrtd_0 CS_cdlk5bl21rvv_0 CS_dbdqn830cf8g_0 CS_efnh3snja3dv_0 CS_elf196wzi6fn_0 CS_f43rt2l9p8i0_0 CS_gkep8axrznbv_0 CS_gycckm3yuw23_0 CS_h3637suoz5ll_0 CS_h5bez8ib8p3j_0 CS_he22xyms36mz_0 CS_hfankkx1mvgw_0 CS_im39a77y1aod_0 CS_iv7hgr60t44n_0 CS_jar7ugxxb8co_0 CS_jb0hoco3x1xo_0 CS_jbdrp5xkj8zh_0 CS_jq7mzpywtlmm_0 CS_jtvj0u7d22km_0 CS_k3p5m1tpv7h5_0 CS_k9b8byj8nfst_0 CS_kmfw1kluj5u5_0 CS_l47ygsk57la9_0 CS_lgoajhasx0ed_0 CS_n3u9qe09p4g7_0 CS_nesyindj5z1q_0 CS_odkyjy8a52n5_0 CS_qw1hblavculs_0 CS_r006dngtsj5t_0 CS_r7w7g8rsc5k8_0 CS_sf8ex29raxs0_0 CS_snks0x28sj4w_0 CS_t42hqb733i3m_0 CS_tpbo5tb8zmb7_0 CS_tzg1z0xin0j2_0 CS_u0u4biahrxy3_0 CS_uflqy6bwuvbp_0 CS_uq2kl38v5nov_0 CS_ut4r3xnd5jrh_0 CS_v1vxn7l2q9eg_0 CS_vaigbkjgt8h5_0 CS_vr7z5ydp3a61_0 CS_xfyvm3ko38sb_0 CS_xuohsyqg4drs_0
Calculated Properties	PO_1004618475527189554284199 PO_1008506026180159500131223 PO_1009667289658358358449699 PO_1011652922461416907664977 PO_1013082434438907816871198 PO_1015657122248400160846931 PO_1016301231784296493865776 PO_1016734393305349373433546 PO_1018785418929889262754418 PO_1020366528348250604083401 PO_1024130129007141464861634 PO_1024705096468303242128014 PO_1026569930483667025344631 PO_1028080630715859475332045 PO_1028636026009178628766915 PO_1031103833638086647878025 PO_1031446862136092623919681 PO_1032082168049906450774782 PO_1037733761404756736937825 PO_1039092927818931916347253 PO_1040939234578455381206062 PO_1041767192490606077416850 PO_1044511884117806489048263 PO_1049864371700221116726399 PO_1051829117404240941274943 PO_1055155718588256292305980 PO_1055527589978785822991319 PO_1055829011385139580724180 PO_1058403152667301480627840 PO_1060253806627122948599100 PO_1062661034351253198589105 PO_1068554816206717939822154 PO_1074746557166463278085971 PO_1075536674476909369439765 PO_1081816532844101287266406 PO_1083732436514522317771755 PO_1085699475538493417817053 PO_1094783002092762719674561 PO_1095532132955553012947700 PO_1100787937619546492801678 PO_1101980250545431746398695 PO_1105855770381675164266836 PO_1106623144449543091083436 PO_1106916194639603593229479 PO_1107733181100587069845512 PO_1112073795836137543167568 PO_1115923495338271065580063 PO_1116272516743883210523833 PO_1117576948088087247959987 PO_1119138341575836041880441 PO_1120626702497389336131276 PO_1121419591564058075704024 PO_1126451065366781530709346 PO_1139368380679408428274973 PO_1140483599914058028530666 PO_1148812863952587779643648 PO_1149439919850013273196564 PO_1152584470087669593981826 PO_1153109285711761426094982 PO_1156817266181124696085930 PO_1161585103692524974316805 PO_1170024823037647368687837 PO_1173153088472064944986526 PO_1175840234869272937782234 PO_1193133693670331036405797 PO_1200753901780225814401413 PO_1205046416800728661426994 PO_1208688411425592158765954 PO_1217268214121130861114617 PO_1218683795179048559991896 PO_1218913290324166840462250 PO_1219365046968273129131390 PO_1219394266995285159474079 PO_1219889550264758936285365 PO_1220192811690914612176633 PO_1223019535356148458276536 PO_1225756719014714584394173 PO_1231215290457258339341079 PO_1232799313866543918895965 PO_1233094340212071696518534 PO_1237861229515167378253682 PO_1240285399704886375212254 PO_1241364859260822504553184 PO_1241972261519049183677201 PO_1242506059640292226817768 PO_1245388353809525314270354 PO_1252281003693250123122027 PO_1252384912054926063689984 PO_1254825100779866547653313 PO_1255824163529683215831549 PO_1256232915220150984233686 PO_1256477654073982351975486 PO_1261273378505363613632676 PO_1262417188942990510521220 PO_1263275730098740288229596 PO_1263569412744914250843694 PO_1265653750543009073236461 PO_1266025413263698570115736 PO_1267401759453927041787934 PO_1268795385988328910212947 PO_1270830437659550871285819 PO_1271561235012402035484141 PO_1272036360412393094099165 PO_1272300775875863516696528 PO_1275871429906666638382504 PO_1276865202247710340848123 PO_1278059123552809849726746 PO_1279395136186451560689010 PO_1283308198323453761392149 PO_1283366182322142774145892 PO_1286639366190402075497652 PO_1289513628984700320046746 PO_1293152612389288187802774 PO_1293356816969249951158289 PO_1299057562977863062737635 PO_1300026157669575384832373 PO_1304735736388926729040750 PO_1306699937506181114239274 PO_1311967723917306487575306 PO_1312674014164484463518985 PO_1315116307628877329713916 PO_1317452103187507188097867 PO_1318502244243001391140962 PO_1320828308144483246206148 PO_1321358200055581652817466 PO_1322164794021304064353098 PO_1323135154767033136954368 PO_1324415475995979680672449 PO_1332656671352391732115932 PO_1334120568968294025662414 PO_1334151387649622603887283 PO_1335067039451815081477007 PO_1335534875440674681769633 PO_1336796234094419430743026 PO_1375390398280164820468867 PO_1379453701949754140110960 PO_1386082231710527456955791 PO_1408497988284054452834333 PO_1409857712093317981776829 PO_1499430262822871561822636 PO_1557786648687644289591563 PO_1564936466519289460695925 PO_1571646722323385257802332 PO_1586733797897847197040160 PO_1618683716957113325992762 PO_1625474046983664229935809 PO_1638932585004199416375433 PO_1682228170469778781421362 PO_1684721558319316023678138 PO_1697116769162514923608706 PO_1707237125504682376062371 PO_1716462817799684494937421 PO_1722187507721375167395396 PO_1764313522648046844839816 PO_1781142693192468870181446 PO_1819194695626710665477377 PO_1834431046891864878589702 PO_1837223602425646712760289 PO_1881827603241965489894575 PO_1909925729773567372743759 PO_1939263723117164343108370 PO_1974853133397805055949101 PO_2001055589146354046148877 PO_2048660621050511423491188 PO_2052248210729006669469473 PO_2053130478493303777996187 PO_2054220166125488224067621 PO_2105232766901720455814125 PO_2152408131618574098857044 PO_2168947170537137371027714 PO_2186206292810247917435691 PO_2256260751689333630866449 PO_2320256542217925600856542 PO_2360037620685058212882685 PO_2430074619183834551797064 PO_2437533140759280285000032 PO_2451057345018465906892163 PO_2469680934261695929227608 PO_2481349662719510069745976 PO_2528725720450089818886345 PO_2530811465951975833616023 PO_2534981484751798043444068 PO_2569049979857466882811018 PO_2636972221510141857810845 PO_2672505942907289822895630 PO_2721917412885252061086557 PO_2728466733690555443361809 PO_2765981932024750156508795 PO_2796047577359533891800004 PO_2801307911961811181284667 PO_2808974039046693292308476 PO_2878486402850178191866657 PO_2975940041341848186098048 PO_2984752245925128465536783 PO_2989720567288432865237071 PO_3036258232231340224805653 PO_3076200126784583412603046 PO_3094346711802422178038683 PO_3104294398802050212233288 PO_3184534481953463734136076 PO_3196576572040493500509018 PO_3201251968562894944345747 PO_3219381935569660564761994 PO_3230060711845865571819395 PO_3349110767188714962381277 PO_3392427032434354033608911 PO_3430259105655184886058313 PO_3464986394638008837664372 PO_3482672590574812018305957 PO_3488918523977541891235702 PO_3493661902098019693772332 PO_3501302861005961346549954 PO_3547074709839821756926342 PO_3556679276873186858265003 PO_3592151595360756811116620 PO_3613050508015002211607163 PO_3623272098657685643231916 PO_3653667931452916924028807 PO_3662413643064631047264415 PO_3709581289574996827610985 PO_3717237436620977075784328 PO_3720681748057034621234717 PO_3721225373256471808757341 PO_3759019998716945992473855 PO_3763717079404952711242171 PO_3824159047437422016730210 PO_3837130503318446583966854 PO_3847895976831592055208238 PO_3864010258022656755580649 PO_3876277131733522155917682 PO_3892971650200256030993205 PO_3894686461752528667576844 PO_3933454527181104830103550 PO_3939189093303200445862739 PO_3945196123158176100534586 PO_3962996396800762406664909 PO_3965593259192410613527793 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ColabFit ID	DS_rde4chkdmm18_0
Files	colabfitspec.json

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