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 CNO

index	Species	CAS number	Name	Relative experimental enthalpy (kJ mol^-1)	sketch
a	NCO^-	22400266	cyanate
b	CNO^-	82267150	fulminate

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

Methods with predefined basis sets
semi-empirical	PM3	-186.7 a 120.1 b
composite	G1	NC NC
	G2MP2	NC NC
	G2	NC NC
	G3	NC NC
	G3B3	NC NC
	G3MP2	NC NC
	G4	NC NC
	CBS-Q	NC NC

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	daug-cc-pVTZ
hartree fock	HF	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC
density functional	LSDA	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC		NC NC
	BLYP	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC
	B1B95	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC		NC NC	NC NC
	B3LYP	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC
	B3LYPultrafine					NC NC												NC NC
	B3PW91	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC
	mPW1PW91	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC
	M06-2X			NC NC
	PBEPBE	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC
	PBE1PBE					NC NC
	TPSSh					NC NC		NC NC			NC NC				NC NC
	wB97X-D			NC NC		NC NC		NC NC					NC NC	NC NC	NC NC			NC NC
	B97D3		NC NC			NC NC		NC NC		NC NC		NC NC	NC NC		NC NC			NC NC
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC		NC NC	NC NC	NC NC		NC NC
	MP2=FULL	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC			NC NC	NC NC		NC NC
	MP3					NC NC
	MP3=FULL					NC NC		NC NC
	MP4		NC NC			NC NC				NC NC
	B2PLYP														NC NC
Configuration interaction	CID		NC NC	NC NC	NC NC	NC NC			NC NC
Configuration interaction	CISD		NC NC	NC NC	NC NC	NC NC			NC NC
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC					NC NC
Quadratic configuration interaction	QCISD(T)					NC NC
Coupled Cluster	CCD		NC NC	NC NC	NC NC	NC NC	NC NC	NC NC	NC NC					NC NC
	CCSD					NC
	CCSD(T)					NC NC								NC NC	NC NC		NC NC	NC NC
		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	daug-cc-pVTZ

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	-80834.9 a -80579.1 b	-81060.7 a -80763.5 b	-80849.4 a -80593.0 b	-81087.5 a -80786.7 b	NC NC	NC NC			NC NC
density functional	B3LYP	-82700.5 a -82457.6 b	-82846.9 a -82584.0 b	-82716.0 a -82474.1 b	-82874.0 a -82606.9 b	NC NC	NC NC			NC NC
density functional	PBEPBE									NC NC
Moller Plesset perturbation	MP2	-81634.0 a -81368.7 b	-82241.3 a -81959.6 b	-81736.2 a -81472.3 b	-82332.2 a -82051.2 b	NC NC	NC NC			NC NC

NC = not calculated

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.

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

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

Isomers of CNO

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