Name: ANI-2x-B973c-def2mTZVP
License: CC-BY-4.0

Dataset

ANI-2x-B973c-def2mTZVP

Name	ANI-2x-B973c-def2mTZVP
Extended ID	ANI-2x-B973c-def2mTZVP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_gjr8gi1tb8wh_0
Description	ANI-2x-B973c-def2mTZVP 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 B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections 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/d4e67cf8 https://commons.datacite.org/doi.org/10.60732/d4e67cf8 https://doi.datacite.org/dois/10.60732%2Fd4e67cf8 https://doi.org/10.60732/d4e67cf8 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-B973c-def2mTZVP." ColabFit, 2024. https://doi.org/10.60732/d4e67cf8. 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 (8.54%) S (2.78%)
Number of Data Objects	9,643,594
Number of Configurations	9,643,594
Number of Atoms	146,656,635
Links	https://doi.org/10.5281/zenodo.10108942 https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name	ANI-2x-B973c-def2mTZVP_num_atoms_2 — Configurations with 2 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_3 — Configurations with 3 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_4 — Configurations with 4 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_5 — Configurations with 5 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_6 — Configurations with 6 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_7 — Configurations with 7 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_8 — Configurations with 8 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_9 — Configurations with 9 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_10 — Configurations with 10 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_11 — Configurations with 11 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_12 — Configurations with 12 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_13 — Configurations with 13 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_14 — Configurations with 14 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_15 — Configurations with 15 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_16 — Configurations with 16 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_17 — Configurations with 17 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_18 — Configurations with 18 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_19 — Configurations with 19 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_20 — Configurations with 20 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_21 — Configurations with 21 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_22 — Configurations with 22 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_23 — Configurations with 23 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_24 — Configurations with 24 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_25 — Configurations with 25 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_26 — Configurations with 26 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_27 — Configurations with 27 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_28 — Configurations with 28 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_29 — Configurations with 29 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_30 — Configurations with 30 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_31 — Configurations with 31 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_32 — Configurations with 32 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_33 — Configurations with 33 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_34 — Configurations with 34 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_35 — Configurations with 35 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_36 — Configurations with 36 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_37 — Configurations with 37 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_38 — Configurations with 38 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_39 — Configurations with 39 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_40 — Configurations with 40 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_41 — Configurations with 41 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_42 — Configurations with 42 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_43 — Configurations with 43 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_44 — Configurations with 44 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_45 — Configurations with 45 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_46 — Configurations with 46 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_47 — Configurations with 47 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_48 — Configurations with 48 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_49 — Configurations with 49 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_50 — Configurations with 50 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_51 — Configurations with 51 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_52 — Configurations with 52 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_53 — Configurations with 53 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_54 — Configurations with 54 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_55 — Configurations with 55 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_56 — Configurations with 56 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_57 — Configurations with 57 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_58 — Configurations with 58 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_62 — Configurations with 62 atoms from ANI-2x-B973c-def2mTZVP dataset ANI-2x-B973c-def2mTZVP_num_atoms_63 — Configurations with 63 atoms from ANI-2x-B973c-def2mTZVP dataset
Configuration Sets by ID	CS_1wi6yz6llexw_0 CS_chb07b2ppx59_0 CS_41pespt5olpu_0 CS_coyznt7mksn2_0 CS_k6lbzijpfr61_0 CS_3eedr54kp6fe_0 CS_3q9exz1z8ntb_0 CS_ozvusal17t7s_0 CS_g4c3vnp5v6a7_0 CS_phhoxhq6wgyc_0 CS_esvvuks137ef_0 CS_ieg1zchr14b3_0 CS_cfe3d68tsx57_0 CS_r1bokmm860tg_0 CS_v6os9qeybg63_0 CS_rcl60jff2rzn_0 CS_ncghkik5u8zt_0 CS_o79xb6yfpqol_0 CS_xfmjwwmrjcy3_0 CS_mp6cpuncp8hf_0 CS_raw7s1s6xyst_0 CS_79aswzi6f2h2_0 CS_4n499rqmy5dl_0 CS_dvszfzsn8xnk_0 CS_txo5wdvkga0y_0 CS_ep02qmjr5lvm_0 CS_2tepkp9cxnjs_0 CS_x4ihx4v7vxp5_0 CS_1nbgq3mk7aos_0 CS_xqxwlpgtal3f_0 CS_ppa8oftlw8bh_0 CS_nyx0tsmuz4f3_0 CS_1hnxp7m8o3u6_0 CS_5qlbkl0hsdwm_0 CS_cm8kfqtpyjn3_0 CS_qnphfj1ym5nr_0 CS_41amf7zz5h01_0 CS_b44mmcmzds44_0 CS_ophmb71t4a2g_0 CS_hxki2ne7i6uu_0 CS_5uu8nfoyxlkd_0 CS_eaaqdatsp4pf_0 CS_usdh0erg10nh_0 CS_lbvkma6c1dp8_0 CS_oogkdif7e2k0_0 CS_fey4s6l4nj7s_0 CS_31ewq9ud1eno_0 CS_dfimergflayu_0 CS_i4va95s309u0_0 CS_6ygsag5a4nv7_0 CS_wrtv89opnqqn_0 CS_8r47eziz426z_0 CS_79s1wvcxpili_0 CS_xshieomgexvs_0 CS_sgkq61ej68it_0 CS_xsnoasvcicq1_0 CS_d8pdywf4w0tt_0 CS_2sy5k4xiq4a1_0 CS_bhqtmxsqczas_0
Data Objects	Too many to display
ColabFit ID	DS_gjr8gi1tb8wh_0
Files	colabfitspec.json

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