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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.F.2.

Completed calculations for CH₃OHH₂O (methanol water dimer)

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.

---

Methods with predefined basis sets

semi-empirical	PM3	ov
composite	G1	e
	G2MP2	e
	G2	e
	G3B3	e
	G3MP2	e
	G4	e

---

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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF		ov			ov		ov				ov	ov	ov				ov		ov
density functional	BLYP					o
	B1B95	ov	ov	ov	ov	ov	ov	ov	ov	ov	ov				ov	ov	ov		ov
	B3LYP		ov			ov		ov			ov		ov	ov				ov
	B3LYPultrafine		ov			ov		ov					ov					ov
	mPW1PW91	ov
	M06-2X			o		ov						o
	PBEPBE		ov			ov		ov					ov					ov
	PBEPBEultrafine		ov			ov		ov					ov					ov
	PBE1PBE					ov
	HSEh1PBE		ov			ov		ov								ov
	TPSSh					ov		ov			ov					ov
	wB97X-D			o		o		ov		ov				ov	ov	o		o
	B97D3		ov			o		ov		ov		ov		ov		ov		ov		ov
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2		ov			ov		ov	ov				ov	ov				o
	MP3							ov
	MP3=FULL					ov		ov
	B2PLYP					ov										ov
	B2PLYP=FULLultrafine					ov									ov	ov		ov
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD														ov
Coupled Cluster	CCD														ov
	CCSD(T)					o
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	cc-pV(T+d)Z	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									ov
density functional	B1B95		ov
	B3LYP									ov
	PBEPBE									ov
Moller Plesset perturbation	MP2									ov

---

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*	e		e			e
	MP2FC// B3LYP/6-31G*	e	e	e			e
	MP2FC// MP2FC/6-31G*			e	e	e	e
	MP4// HF/6-31G*	e		e			e
	MP4// B3LYP/6-31G*		e	e			e
	MP4// MP2/6-31G*			e			e
Coupled Cluster	CCSD// B3LYP/6-31G*	e
	CCSD(T)// B3LYP/6-31G*	e
	CCSD// MP2FC/6-31G*				e	e
	CCSD(T)// MP2FC/6-31G*				e	e

---

Counterpoise corrected calculations (select basis sets)

		3-21G	6-31G*	6-31+G**	6-311+G(3df,2pd)	aug-cc-pVTZ
hartree fock	HF_cp	o	o	o	o	o
	HF_cp_opt	ov	ov	ov	ov	ov
density functional	B3LYP_cp	o	o	o	o	o
	B3LYP_cp_opt	ov	ov	ov	ov	ov
	B3LYPultrafine_cp	o	o	o	o	o
	B3LYPultrafine_cp_opt	ov	ov	ov	ov	ov
	PBEPBE_cp	o	o	o	o	o
	PBEPBE_cp_opt	ov	ov	ov	ov	ov
	PBEPBEultrafine_cp	o	o	o	o	o
	PBEPBEultrafine_cp_opt	ov	ov	ov	ov	ov
Moller Plesset perturbation	MP2_cp	o	o	o	o	o
	MP2_cp_opt	ov	ov	ov	ov	o
Coupled Cluster	CCSD(T)_cp	o	o	o

Barriers to internal rotation or inversion

---

Methods with predefined basis sets

---

Methods with standard basis sets

		3-21G	6-31G*	6-31+G**
hartree fock	HF	s1c1t1	s1c1t1	s1c1t1
density functional	B3LYP	s1c1t1	s1c1t1	s1c1t1
		3-21G	6-31G*	6-31+G**
Moller Plesset perturbation	MP2	s1c1t1	s1c1t1	s1c1t1
		3-21G	6-31G*	6-31+G**

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.