QM-22 Family

14 datasets | 946K total configurations

Overview

Total Downloads

1,537

Total Configurations

946K

Unique Elements

4

Property Types

2

Methods Used

4

Software Packages

3

Elements Included

4 Elements

C H N O

Calculated Properties

2 Property Types

Energy (13 datasets) Atomic Forces (7 datasets)

Methods

4 Methods

CCSD(T) CCSD(T)-F12b DFT-B3LYP MRCI

Software

3 Software

Gaussian 16 MOLCAS MOLPRO

Member Datasets

14 Datasets

Format:

	Dataset Name	Downloads	Configurations	Elements	Properties	Links
	QM-22_Acetaldehyde_singlet The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-2...	140	202,518	3	1	View DOI
	QM-22_Acetaldehyde_triplet The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 con...	106	51,530	3	1	View DOI
	QM-22_Ethanol The Ethanol set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the ...	98	11,011	3	2	View DOI
	QM-22_Glycine The Glycine set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the ...	132	70,099	4	2	View DOI
	QM-22_H2CO_to_cis_and_trans_HCOH The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene,...	101	34,750	3	1	View DOI
	QM-22_Hydronium The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of...	101	32,141	2	1	View DOI
	QM-22_Malonaldehyde The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of ...	99	11,145	3	1	View DOI
	QM-22_Methane The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the ...	87	9,000	2	2	View DOI
	QM-22_N-methyl_acetamide The N-methyl acetamide set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpo...	92	6,607	4	2	View DOI
	QM-22_n-syn-CH3CHOO The n-syn-CH3CHOO set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consist...	133	159,474	3	1	View DOI
	QM-22_n-tetradecane_test The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includ...	126	89,648	2	1	View DOI
	QM-22_n-tetradecane_train The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in cou...	144	253,646	2	2	View DOI
	QM-22_OCHCO_cation The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of C...	89	7,800	3	1	View DOI
	QM-22_Tropolone The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to th...	89	6,768	3	2	View DOI