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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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for HCS (Thioformyl radical)

Experimental Ionization Energy is 7.412 ± 0.005 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.

Original data displayed. Press to display differences.

Differences displayed. Press to display original data.

Ionization Energies in eV

Methods with predefined basis sets
semi-empirical	PM3
composite	G2	7.502
	G3	7.613
	G3B3	7.642
	G4	7.653
	CBS-Q	7.627

Ionization Energies in eV

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	5.570	8.125	7.532	8.178	7.509	7.504	7.545	7.499	7.489	7.395		7.520	7.533	7.471	7.581	7.486	7.481
hartree fock	ROHF		7.791	7.271	7.820	7.254	7.248	7.288	7.252					7.276	7.191
density functional	LSDA	5.665	8.328	8.079	8.318	8.120	8.121	8.222	8.197	8.186	8.074			8.192	8.207	8.287
	BLYP	5.205	7.746	7.493	7.757	7.549	7.548	7.675	7.639	7.629	7.499				7.634
	B1B95	5.362		7.625	7.955	7.654	7.652	7.732	7.709	7.698				7.715	7.688
	B3LYP	5.468	8.038	7.743	8.049	7.785	7.783	7.883	7.850	7.840	7.724		7.864	7.839	7.842	7.937
	B3LYPultrafine					7.785											7.865
	B3PW91	5.548	8.123	7.826	8.097	7.836	7.834	7.904	7.879	7.868	7.773			7.901	7.868
	mPW1PW91	5.549	8.135	7.826	8.114	7.838	7.836	7.908	7.884	7.873	7.774			7.901	7.869
	M06-2X			7.617								7.683
	PBEPBE	5.322	7.906	7.652	7.894	7.692	7.690	7.792	7.763	7.752	7.644			7.750	7.757
	PBE1PBE					7.807
	TPSSh					7.789		7.858			7.729				7.826
	wB97X-D			7.753		7.762		7.829		7.791			7.808	7.829	7.771		7.788
	B97D3		7.937			7.682		7.771		7.744		7.730	7.756		7.730		7.755	7.752
		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	2.612	6.323	6.397	6.304	6.538	6.572	6.666	6.667	6.695	6.816		6.711	6.773		6.958	7.022
	MP2=FULL	2.600	6.316	6.388	6.296	6.531	6.564	6.658	6.665	6.691	6.806			6.767	6.952
	MP3					0.383
	MP3=FULL					6.860		6.978
	MP4		6.427			6.595
	B2PLYP														7.589
	B2PLYP=FULLultrafine					7.409								7.525	7.581		7.619
Configuration interaction	CID		7.025	6.856	7.041	6.944			7.041
Configuration interaction	CISD		7.181	6.945	7.208	7.009			7.098
		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		7.226	7.010	7.253	7.090	7.119	7.206	7.187	7.212	7.368			7.320	7.513
Quadratic configuration interaction	QCISD(T)					7.033								7.261	7.485
Coupled Cluster	CCD		6.846	6.733	6.856	6.843	6.876	6.960	6.956	6.983	7.130			7.076	7.279
	CCSD					7.093
	CCSD(T)													7.238	7.463
	CCSD(T)=FULL					6.997
		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

Ionization Energies in eV

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	8.311	7.643	8.290	7.569	8.229	8.170			7.432
density functional	B3LYP	8.225	7.962	8.199	7.918	8.120	8.070			7.823
density functional	PBEPBE									7.742
Moller Plesset perturbation	MP2	6.423	6.703	6.398	6.698	6.349	6.296			6.969

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.