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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III.F.2.

Completed calculations for HOCH₂CH₂NH₂ (monoethanolamine)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.

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Methods with predefined basis sets

semi-empirical	PM3	c1o c2o c3ov
composite	G1	c3e
	G2MP2	c3e
	G2	c3e
	G3	c3e
	G3B3	c3e
	G4	c3e
	CBS-Q	c3e

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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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov	c1ov c2ov c3ov
density functional	LSDA		c3ov			c3ov	c3ov	c3ov	c3ov	c3ov	c3ov			c3ov	c3ov	c3ov	c3ov
	BLYP	c3ov	c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov
	B1B95	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	B3LYP	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	B3LYPultrafine					c3ov							c3ov	c3ov	c3ov	c3ov	c3ov
	B3PW91	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov
	mPW1PW91	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	M06-2X	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c1ov c2ov	c3ov	c3ov	c3ov	c3ov	c3ov
	PBEPBE	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	PBEPBEultrafine					c3ov							c3ov	c3ov	c3ov	c3ov	c3ov
	PBE1PBE	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	HSEh1PBE	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3o	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	TPSSh		c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c1ov c2ov		c3ov	c3ov	c3ov	c3ov	c3ov
	wB97X-D			c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov			c1ov c2ov c3ov	c1ov c2ov c3ov	c1ov c2ov c3ov		c1ov c2ov c3ov
	B97D3		c1ov c2ov c3ov			c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov	c1ov c2ov c3ov		c1ov c2ov c3ov		c1ov c2ov c3ov	c1ov c2ov
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	c3ov	c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov	c1ov c2ov c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	MP2=FULL	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	MP3					c3ov		c3ov					c3ov	c3ov	c3ov
	MP3=FULL					c3ov		c3ov					c3ov	c3ov	c3ov
	MP4		c3ov			c3ov				c3ov			c3ov	c3ov	c3dnf	c3o
	MP4=FULL		c3ov			c3ov				c3ov				c3ov	c3dnf	c3ov	c3dnf
	B2PLYP	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	B2PLYP=FULL	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3ov
	B2PLYP=FULLultrafine					c1ov c2ov								c1ov c2ov	c1ov c2ov		c1ov c2ov
Configuration interaction	CID		c3ov	c3ov	c3ov	c3ov			c3ov
	CISD		c3ov	c3ov	c3ov	c3ov			c3ov
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3o	c3ov	c3ov	c3ov
	QCISD(T)					c3ov							c3ov	c3ov	c3dnf	c3ov	c3dnf
Coupled Cluster	CCD		c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov		c3ov	c3ov	c3ov	c3ov	c3o
	CCSD					c3ov							c3ov	c3ov	c3ov	c3ov	c3dnf
	CCSD=FULL					c3ov							c3ov	c3ov	c3ov	c3ov	c3o
	CCSD(T)					c3ov							c3ov	c3ov	c3dnf	c3ov	c3dnf
	CCSD(T)=FULL					c3ov							c3ov	c3ov	c3dnf	c3ov	c3dnf
		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	aug-cc-pVDZ	aug-cc-pVTZ	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	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov			c1ov c2ov c3ov
density functional	B3LYP	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov			c1ov c2ov c3ov
	PBEPBE									c1ov c2ov c3ov
Moller Plesset perturbation	MP2	c3ov	c3ov	c3ov	c3ov	c3ov	c3ov			c1ov c2ov c3ov

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.