National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol^-1)

Isomers of CHO

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol-1)	sketch
a	COH	71080927	Hydroxymethylidyne
b	HCO	2597446	Formyl radical	0.0

The calculated enthalpies include the calculated and scaled vibrational zero-point energy.

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Methods with predefined basis sets

semi-empirical	AM1	0.0 b
	PM3	0.0 b
	PM6	0.0 b
composite	G1	181.0 a 0.0 b
	G2MP2	180.2 a 0.0 b
	G2	180.3 a 0.0 b
	G3	179.2 a 0.0 b
	G3B3	175.1 a 0.0 b
	G3MP2	0.0 b
	G4	176.1 a 0.0 b
	CBS-Q	180.7 a 0.0 b
molecular mechanics	MM3	0.0 b

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Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	0.0 b	a	a
	ROHF		a	a	a	a	a	a	a	a		a	a	a	a	a	a	a	a	0.0 b	a	a
density functional	LSDA	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b			0.0 b	0.0 b		0.0 b			0.0 b
	BLYP	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a		0.0 b	a	a
	B1B95	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a		0.0 b	a	a
	B3LYP	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	0.0 b	a	a
	B3LYPultrafine		a			a	a	a	a		a	a	a	a	a		a	a			a	a
	B3PW91	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a		0.0 b	a	a
	mPW1PW91	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a		0.0 b	a	a
	M06-2X	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a			a	a
	PBEPBE	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a		0.0 b	a	a
	PBEPBEultrafine		a			a	a	a	a		a	a	a	a	a		a	a			a	a
	PBE1PBE	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a			a	a
	HSEh1PBE	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a			a	a
	TPSSh	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a
	wB97X-D	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a
	B97D3	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	NC	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a		0.0 b	a	a
	MP2=FULL	NC	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a
	ROMP2	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a				a	a
	MP3					178.3 a 0.0 b		143.8 a 0.0 b				NC	NC	NC	NC						NC	NC
	MP3=FULL		NC	NC	NC	179.3 a 0.0 b	NC	165.5 a 0.0 b	NC	NC	NC	NC	NC	NC	NC		NC	NC			NC	NC
	MP4		NC			197.1 a 0.0 b			0.0 b	NC		NC	NC	NC	183.5 a 0.0 b		NC	NC			NC	NC
	MP4=FULL		NC			NC				NC		NC		NC	NC		NC	NC			NC	NC
	B2PLYP	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a			a	a
	B2PLYP=FULL	a	a	a	a	a	a	a	a	a	a	a	a	a	a		a	a			a	a
Configuration interaction	CID		a	a	a	174.0 a 0.0 b			176.0 a 0.0 b			a		a							a
	CISD		a	a	a	176.9 a 0.0 b			a			a		a	a						a	a
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		174.9 a 0.0 b	a	a	182.9 a 0.0 b	a	169.7 a 0.0 b	184.1 a 0.0 b	a	a	a	a	170.8 a 0.0 b	0.0 b		a	a		0.0 b	a	a
	QCISD(T)					187.8 a 0.0 b			189.5 a 0.0 b			a	a	a	a		a	a			a	a
	QCISD(T)=FULL					a		a				a		a	a	a	a	a	a		a	a
	QCISD(TQ)					NC		NC				NC		NC	NC		NC				NC	NC
	QCISD(TQ)=FULL					NC		NC				NC		NC	NC	NC	NC				NC
Coupled Cluster	CCD		a	a	a	176.9 a 0.0 b	a	a	178.6 a 0.0 b	a	a	a	a	a	a		a	a			a	a
	CCSD					179.6 a 0.0 b	a	a	181.3 a 0.0 b	a	a	a	a	a	a	a	a	a			a	a
	CCSD=FULL					a					a	a	a	a	a	a	a	a	a		a	a
	CCSD(T)					186.6 a 0.0 b	178.3 a 0.0 b	172.5 a 0.0 b	188.5 a 0.0 b	a	a	a	a	174.0 a 0.0 b	172.4 a 0.0 b	a	167.8 a 0.0 b	171.9 a 0.0 b		0.0 b	a	a
	CCSD(T)=FULL					a						a	a	a	a	a	a	a	a		a	a
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ

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Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	a	a	a	a	a	a			a
	ROHF									a
density functional	BLYP									a
	B1B95	0.0 b	0.0 b							a
	B3LYP	a	a	a	a	a	a			a
	B3LYPultrafine									a
	B3PW91									a
	mPW1PW91									a
	M06-2X									a
	PBEPBE									a
	PBEPBEultrafine									a
	PBE1PBE									a
	HSEh1PBE									a
	TPSSh									a
	wB97X-D	a	a	a	a	a	a			a
	B97D3									a
Moller Plesset perturbation	MP2	a	a	a	a	a	a			a
	MP2=FULL									a
	ROMP2									a
	MP3									NC
	MP3=FULL									NC
	MP4=FULL									NC
	B2PLYP									a
	B2PLYP=FULL									a
Configuration interaction	CID									a
	CISD									a
Quadratic configuration interaction	QCISD									a
	QCISD(T)									a
	QCISD(T)=FULL									a
	QCISD(TQ)									NC
	QCISD(TQ)=FULL									NC
Coupled Cluster	CCD									a
	CCSD									a
	CCSD=FULL									a
	CCSD(T)									a
	CCSD(T)=FULL									a

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Single point energy calculations (select basis sets)

		6-311+G(3df,2p)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z
Moller Plesset perturbation	MP2FC// HF/6-31G*						0.0 b
	MP2FC// B3LYP/6-31G*						0.0 b
	MP2FC// MP2FC/6-31G*	0.0 b	0.0 b	0.0 b			0.0 b
	MP4// HF/6-31G*						0.0 b
	MP4// B3LYP/6-31G*						0.0 b
	MP4// MP2/6-31G*	0.0 b					0.0 b
Coupled Cluster	CCSD// HF/6-31G*	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b	0.0 b
	CCSD(T)// HF/6-31G*						0.0 b
	CCSD// B3LYP/6-31G*	0.0 b	0.0 b	0.0 b	0.0 b		0.0 b
	CCSD(T)// B3LYP/6-31G*						0.0 b
	CCSD(T)//B3LYP/6-31G(2df,p)			0.0 b			0.0 b
	CCSD// MP2FC/6-31G*	0.0 b	0.0 b	0.0 b	0.0 b		0.0 b
	CCSD(T)// MP2FC/6-31G*		0.0 b	0.0 b	0.0 b		0.0 b

NC = not calculated

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For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.