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 HCS (Thioformyl radical)

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	c1ov c2o
composite	G1	c1e
	G2MP2	c1e
	G2	c1e
	G3	c1e
	G3B3	c1e
	G3MP2	c1e
	G4	c1e
	CBS-Q	c1e

---

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	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-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF					c1ov					c1ov	c1ov					c1ov c2o
density functional	LSDA	c1ov			c1ov	c1ov		c1ov
	BLYP					c1ov
	B3LYP											c1ov
	B3LYPultrafine														c1ov
	M06-2X			c1ov c2o		c1ov					c1ov c2o
	PBE1PBE					c1ov
	HSEh1PBE		c1ov			c1ov	c1ov							c1ov
	TPSSh					c1ov	c1ov			c1ov				c1ov
	wB97X-D			c1ov c2o		c1ov c2o	c1ov c2o		c1ov c2o			c1ov c2o	c1ov c2o	c1ov c2o	c1ov c2o
	B97D3		c1ov c2o			c1ov c2o	c1ov c2o		c1ov c2o		c1ov c2o	c1ov c2o		c1ov c2o	c1ov c2o		c1ov c2o
		STO-3G	3-21G	3-21G*	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-pVTZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2					c1ov		c1ov				c1ov				c1o
	MP2=FULL															c1ov
	MP3						c1o
	MP3=FULL					c1ov	c1ov
	B2PLYP					c1ov								c1ov
	B2PLYP=FULLultrafine					c1ov c2o							c1ov c2o	c1ov c2o	c1ov c2o
		STO-3G	3-21G	3-21G*	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-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									c1ov c2o
density functional	B1B95	c1ov	c1ov
	B3LYP									c1ov c2o
	PBEPBE									c1ov c2o
Moller Plesset perturbation	MP2									c1ov c2o

---

Single point energy calculations (select basis sets)

		cc-pVTZ	aug-cc-pVTZ
Moller Plesset perturbation	MP2FC// B3LYP/6-31G*	c1e
	MP2FC// MP2FC/6-31G*		c1e
Coupled Cluster	CCSD(T)// B3LYP/6-31G*	c1e
	CCSD(T)//B3LYP/6-31G(2df,p)	c1e
	CCSD// MP2FC/6-31G*		c1e
	CCSD(T)// MP2FC/6-31G*		c1e

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.