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

Dataset

ANI-2x-wB97MD3BJ-def2TZVPP

Name	ANI-2x-wB97MD3BJ-def2TZVPP
Extended ID	ANI-2x-wB97MD3BJ-def2TZVPP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__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.
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-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_vl74t4nl5hb4_0 CS_hwhpd06988nk_0 CS_q1ukwdnn37br_0 CS_ppzzl7zsrz3g_0 CS_z5fgvvkuiqvv_0 CS_7c8flaszry4e_0 CS_133h59doi4hz_0 CS_58bo2j6r2k7d_0 CS_tdlqv5a0dl1t_0 CS_enak4556fg7w_0 CS_ee1xfkymonly_0 CS_kkqwqkcqbjti_0 CS_365ti9bl8aan_0 CS_xt7pj44oalyz_0 CS_ocux4xant1ss_0 CS_rp76htjgshnb_0 CS_o84cpi2i8pfs_0 CS_tni1v7yvh2yr_0 CS_pxu566dmkv7t_0 CS_i2wd6gbffum0_0 CS_cekadwggfwgj_0 CS_er6qtrzy2qd6_0 CS_f97zf15p70wn_0 CS_4ad44mk06mub_0 CS_rj8m3lgepezy_0 CS_s4y5am04zp6q_0 CS_5u8383amkkh6_0 CS_4r5dz7gc0n57_0 CS_s0c3gkxthnmh_0 CS_7rqn3uids2p5_0 CS_dwh5gff0c33k_0 CS_srxpqwubsvey_0 CS_2njky5srmocl_0 CS_x2zxqjtonovp_0 CS_02s3x6jjofz6_0 CS_jf5e1pivi42n_0 CS_j4vj0ox1lfoa_0 CS_q4zt4htsvcje_0 CS_jx6k27qpx4fl_0 CS_0ai8ib2ptigp_0 CS_d2uoc3aubeh4_0 CS_2k637gptf17r_0 CS_9t1kcdv1fel4_0 CS_ryq8e1theuiq_0 CS_rskgwsvv17sk_0 CS_27f5cp87470b_0 CS_5e0ka8xxfxqu_0 CS_zuiutp242bur_0 CS_iv10egbzva3f_0 CS_pnjkvz5qr8uc_0 CS_06jgwoeaa8he_0 CS_3omel1gwv9dj_0 CS_8ucmxbxdj03i_0 CS_3rz0zxybs0ne_0 CS_1jvm5dsx3xz6_0 CS_r3pv0ckebuk1_0 CS_pfv1nf4h27wt_0 CS_9l1qfceyndhb_0 CS_yrguk0z7m678_0
Data Objects	Too many to display
ColabFit ID	DS_yxeu6us2i6dh_0
Files	colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.