MSR-ACC-TAE25 Family

3 datasets | 145K total configurations

Datasets from Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025. Provides 73,040 total atomization energies (TAEs) at the CCSD(T)/CBS level.

Overview

Datasets

Total Downloads

Total Configurations

145K

Unique Elements

Property Types

Methods Used

Elements Included

15 Elements

Al B Be C Cl F H Li Mg N Na O P S Si

Calculated Properties

1 Property Types

Atomization Energy (3 datasets)

Methods

1 Methods

W1-F12/CCSD(T)-CBS

Software

1 Software

Molpro 2024.1

Member Datasets

3 Datasets

Format:

Dataset Name	Configurations	Elements	Properties	Links
MSR-ACC-TAE25_All MSR-ACC/TAE25 (Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025) provides 73,040 total ...	73,040	15	1	View DOI
MSR-ACC-TAE25_Train MSR-ACC/TAE25 (Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025) provides 73,040 total ...	71,871	15	1	View DOI
MSR-ACC-TAE25_Val MSR-ACC/TAE25 (Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025) provides 73,040 total ...	730	15	1	View DOI