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	View DOI
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	View DOI
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	View DOI
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	View DOI