Name: ANI-2x-wB97MV-def2TZVPP
License: CC-BY-4.0

Dataset

ANI-2x-wB97MV-def2TZVPP

Name	ANI-2x-wB97MV-def2TZVPP
Extended ID	ANI-2x-wB97MV-def2TZVPP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_wxf8f3t3abul_0
Description	ANI-2x-wB97MV-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 at the WB97MV level of theory using the def2TZVPP 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	10.60732/5209eb00 https://commons.datacite.org/doi.org/10.60732/5209eb00 https://doi.datacite.org/dois/10.60732%2F5209eb00 https://doi.org/10.60732/5209eb00 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MV-def2TZVPP." ColabFit, 2024. https://doi.org/10.60732/5209eb00. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	C (28.42%) Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.55%) S (2.78%)
Number of Data Objects	9,650,572
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-wB97MV-def2TZVPP_num_atoms_2 — Configurations with 2 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_3 — Configurations with 3 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_4 — Configurations with 4 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_5 — Configurations with 5 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_6 — Configurations with 6 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_7 — Configurations with 7 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_8 — Configurations with 8 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_9 — Configurations with 9 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_10 — Configurations with 10 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_11 — Configurations with 11 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_12 — Configurations with 12 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_13 — Configurations with 13 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_14 — Configurations with 14 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_17 — Configurations with 17 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_21 — Configurations with 21 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_22 — Configurations with 22 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_23 — Configurations with 23 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_24 — Configurations with 24 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_26 — Configurations with 26 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_27 — Configurations with 27 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_28 — Configurations with 28 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_29 — Configurations with 29 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_30 — Configurations with 30 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_31 — Configurations with 31 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_32 — Configurations with 32 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_33 — Configurations with 33 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_34 — Configurations with 34 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_35 — Configurations with 35 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_36 — Configurations with 36 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_37 — Configurations with 37 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_38 — Configurations with 38 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_39 — Configurations with 39 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_40 — Configurations with 40 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_41 — Configurations with 41 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_42 — Configurations with 42 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_43 — Configurations with 43 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_44 — Configurations with 44 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_45 — Configurations with 45 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_46 — Configurations with 46 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_47 — Configurations with 47 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_48 — Configurations with 48 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_49 — Configurations with 49 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_50 — Configurations with 50 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_51 — Configurations with 51 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_52 — Configurations with 52 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_53 — Configurations with 53 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_54 — Configurations with 54 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_55 — Configurations with 55 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_56 — Configurations with 56 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_57 — Configurations with 57 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_58 — Configurations with 58 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_62 — Configurations with 62 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_63 — Configurations with 63 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_15 — Configurations with 15 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_16 — Configurations with 16 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_18 — Configurations with 18 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_19 — Configurations with 19 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_20 — Configurations with 20 atoms from ANI-2x-wB97MV-def2TZVPP dataset ANI-2x-wB97MV-def2TZVPP_num_atoms_25 — Configurations with 25 atoms from ANI-2x-wB97MV-def2TZVPP dataset
Configuration Sets by ID	CS_yf1g0u81coxi_0 CS_wfdfwwlgo4qb_0 CS_gvyc4tp3xjay_0 CS_bnigxvshwuzu_0 CS_d88xvjfoc32r_0 CS_8uw4dsdytkyb_0 CS_l61opqbv4f2e_0 CS_cqxyi7w75j4f_0 CS_hhnw7wetuimz_0 CS_1r8vptafldyg_0 CS_rw46es64eah6_0 CS_8ncdm4zibmjc_0 CS_6mureps4u4xh_0 CS_4zeh7o5hh8vl_0 CS_dxm0mlx8hlcx_0 CS_lbq5lwbjaivd_0 CS_dj6o7z7zay71_0 CS_pie759qw68yb_0 CS_xd61kvwd3jsi_0 CS_c9oy6llj3dxg_0 CS_oxv45nlr93vy_0 CS_mn62lkvibaso_0 CS_j73oq57yqoek_0 CS_tr8hixoogk4w_0 CS_sogpclotm1tv_0 CS_c82b0m1gq34i_0 CS_1yv2tbpsqwfo_0 CS_6ak67twdbugf_0 CS_aguhva8r6xdy_0 CS_7mnq7iqbbezu_0 CS_v3rasg4i3i6n_0 CS_tbo49e0yazs2_0 CS_71qwhhg0zbq4_0 CS_yqj0gry1jv7v_0 CS_xhdpnwhex6k7_0 CS_foycwntkh18q_0 CS_cmt372ym0e1c_0 CS_jufqfs3gzins_0 CS_sycdu9q2j43x_0 CS_3ydzazltzhhz_0 CS_uv2cvzr8up0f_0 CS_d10t2gxpkkd8_0 CS_xx5x3d6pnbxg_0 CS_zi9o10yxwykj_0 CS_nri1mitjbred_0 CS_qcijzbdhpyc3_0 CS_ssrjrzw4y9jw_0 CS_e13a89ws4vj9_0 CS_s3s3vy8krm34_0 CS_4rig36qhr5fa_0 CS_d7r10otjl70j_0 CS_hzj50z6ty1ya_0 CS_2k9riv3ng55n_0 CS_fc3rsyzufivm_0 CS_q2sn9b765y0v_0 CS_ds3jgioz1opt_0 CS_iyled0d3fjvn_0 CS_sjlwt73tisg2_0 CS_rqcerp2iwdr9_0
Data Objects	Too many to display
ColabFit ID	DS_wxf8f3t3abul_0
Files	colabfitspec.json

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