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

Dataset

ANI-2x-wB97X-631Gd

Name	ANI-2x-wB97X-631Gd
Extended ID	ANI-2x-wB97X-631Gd_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__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.
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	9,651,712
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_2 — Configurations with 2 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 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_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
Configuration Sets by ID	CS_efnh3snja3dv_0 CS_2zr8phomd43e_0 CS_sf8ex29raxs0_0 CS_jar7ugxxb8co_0 CS_v1vxn7l2q9eg_0 CS_8eog7o7iycbc_0 CS_akly41ossptc_0 CS_buo67vi0jrtd_0 CS_vr7z5ydp3a61_0 CS_8tiij5pbu7z5_0 CS_r7w7g8rsc5k8_0 CS_lgoajhasx0ed_0 CS_xfyvm3ko38sb_0 CS_jbdrp5xkj8zh_0 CS_r006dngtsj5t_0 CS_34gttfw1le11_0 CS_h5bez8ib8p3j_0 CS_4lmmttlx6qd4_0 CS_jq7mzpywtlmm_0 CS_l47ygsk57la9_0 CS_5s202tzang6h_0 CS_ut4r3xnd5jrh_0 CS_iv7hgr60t44n_0 CS_t42hqb733i3m_0 CS_snks0x28sj4w_0 CS_3yxkn5g1l8qw_0 CS_4hx4pxybspe7_0 CS_gycckm3yuw23_0 CS_u0u4biahrxy3_0 CS_dbdqn830cf8g_0 CS_hfankkx1mvgw_0 CS_uq2kl38v5nov_0 CS_tpbo5tb8zmb7_0 CS_im39a77y1aod_0 CS_h3637suoz5ll_0 CS_cdlk5bl21rvv_0 CS_axdqvkr2w50b_0 CS_tzg1z0xin0j2_0 CS_qw1hblavculs_0 CS_4wi5svw9outa_0 CS_odkyjy8a52n5_0 CS_f43rt2l9p8i0_0 CS_4uqykdt9p59c_0 CS_xuohsyqg4drs_0 CS_kmfw1kluj5u5_0 CS_7ctzsp56x2l9_0 CS_alg75kaor2o1_0 CS_gkep8axrznbv_0 CS_n3u9qe09p4g7_0 CS_elf196wzi6fn_0 CS_he22xyms36mz_0 CS_vaigbkjgt8h5_0 CS_nesyindj5z1q_0 CS_uflqy6bwuvbp_0 CS_jb0hoco3x1xo_0 CS_k3p5m1tpv7h5_0 CS_jtvj0u7d22km_0 CS_k9b8byj8nfst_0 CS_7qiwaq8rvr8h_0
Data Objects	Too many to display
ColabFit ID	DS_rde4chkdmm18_0
Files	colabfitspec.json

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