Vector-QM24 Family

4 datasets | 1.1M total configurations

Overview

Total Downloads

117

Total Configurations

1.1M

Unique Elements

10

Property Types

2

Methods Used

2

Software Packages

2

Elements Included

10 Elements

Br C Cl F H N O P S Si

Calculated Properties

2 Property Types

Energy (4 datasets) Atomization Energy (3 datasets)

Methods

2 Methods

DFT-ωB97X+D3 DMC-PBE0-ccECP

Software

2 Software

Psi4 QMCPACK

Member Datasets

4 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
Vector-QM24_DFT_all All structures calculated for Vector-QM24 (VQM24) with properties calculated using DFT. Vector-QM24 is a quantum chemist...	31	784,838	10	2	View
Vector-QM24_DFT_saddles Structures from Vector-QM24 (VQM24) that converged to saddle points during relaxation, with properties calculated using ...	35	51,072	10	2	View
Vector-QM24_DFT_uniques Structures from Vector-QM24 (VQM24) that represent constitutional isomers, or the most stable conformers, with propertie...	28	258,242	10	2	View
Vector-QM24_DMC Lowest-energy structures with up to 4 heavy atoms from Vector-QM24 (VQM24) with properties calculated using diffusion qu...	23	10,780	10	1	View