COMP6v2 Family

4 datasets | 626K total configurations

Overview

Total Downloads

408

Total Configurations

626K

Unique Elements

7

Property Types

2

Methods Used

3

Software Packages

2

Elements Included

7 Elements
C Cl F H N O S

Calculated Properties

2 Property Types
Energy (4 datasets) Atomic Forces (2 datasets)

Methods

3 Methods
DFT-B973c DFT-ωB97M-V DFT-ωB97X

Software

2 Software
Gaussian 09 ORCA 4.2.1

Member Datasets

4 Datasets
Dataset Name Downloads Configurations Elements Properties Links
COMP6v2-B973c-def2mTZVP
COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machi...
141 156,317 7 2
COMP6v2-wB97MD3BJ-def2TZVPP
COMP6v2-wB97MD3BJ-def2TZVPP is the portion of COMP6v2 calculated at the wB97MD3BJ/def2TZVPP level of theory. COmprehensi...
97 156,353 7 1
COMP6v2-wB97MV-def2TZVPP
COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/def2TZVPP level of theory. COmprehensive Mac...
116 156,338 7 1
COMP6v2-wB97X-631Gd
COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learn...
54 157,718 7 2