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 SF (Monosulfur monofluoride)

Experimental Ionization Energy is 10.1 ± 0.2 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.

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Ionization Energies in eV

Methods with predefined basis sets

semi-empirical	AM1
	PM3
	PM6
composite	G3	10.145
	G3B3	10.150
	G4	10.177
	CBS-Q	10.119

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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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	6.295	9.628	9.248	9.874	9.156	9.156	9.313	9.287	9.287	9.033	9.138	9.301	9.358	9.126	9.113	9.371	9.162	9.126	9.087	9.087	9.124	9.350	9.156
	ROHF		9.703	9.327	9.972	9.239	9.239	9.394	9.365	9.365		9.199	9.374	9.427	9.188	9.173	9.437	9.222	9.186	9.148	9.150	9.184	9.417	9.215
density functional	LSDA	7.155	7.150	10.449	11.024	10.527	10.527	10.799	10.730	10.730	10.457			10.648	10.663		10.823	10.719		10.625	10.624	10.687
	BLYP	6.488	9.961	9.729	10.291	9.826	9.826	10.143	10.046	10.047	9.756	10.026	10.116	9.932	9.970		10.157	10.053		9.936	9.934	10.025	10.152	10.048
	B1B95	6.922	7.016	9.981	10.624	9.961	10.014	10.250	10.204	10.204	9.927	10.056	10.167	10.162	10.020					10.044	9.982	10.039
	B3LYP	6.948	10.325	10.039	10.646	10.091	10.091	10.358	10.281	10.281	10.001	10.220	10.337	10.219	10.184	10.193	10.380	10.249	10.220	10.147	10.146	10.216	10.372	10.244
	B3LYPultrafine		10.324			10.091	10.091	10.358	10.280		10.002	10.220	10.337	10.220	10.184		10.381	10.249		10.147	10.146	10.216	10.372	10.244
	B3PW91	7.026	10.349	10.053	10.639	10.068	10.068	10.296	10.246	10.246	9.978	10.162	10.279	10.218	10.134		10.323	10.183		10.097	10.095	10.150	10.310	10.178
	mPW1PW91	7.044	10.312	10.035	10.637	10.017	10.017	10.244	10.196	10.224	9.951	10.133	10.249	10.166	10.072		10.296	10.152		10.062	10.061	10.118	10.283	10.147
	M06-2X	7.077	10.419	10.111	10.747	10.124	10.124	10.336	10.298	10.298	10.024	10.209	10.327	10.254	10.203		10.351	10.250		10.168	10.171	10.216	10.346	10.249
	PBEPBE	6.615	10.071	9.825	10.381	9.893	9.893	10.172	10.096	10.096	9.823	10.055	10.145	10.014	10.002		10.187	10.077		9.969	9.967	10.048	10.178	10.072
	PBEPBEultrafine		10.069			9.893	9.893	10.172	10.095		9.824	10.055	10.145	10.015	10.002		10.188	10.076		9.969	9.967	10.048	10.178	10.072
	PBE1PBE	6.956	9.990	9.990	10.597	10.003	10.003	10.230	10.177	10.177	9.912	10.091	10.210	10.151	10.059		10.255	10.113		10.021	10.020	10.079	10.243	10.108
	HSEh1PBE	6.952	10.296	9.990	10.593	10.004	10.004	10.234	10.179	10.179	9.911	10.095	10.217	10.151	10.064		10.258	10.118		10.027	10.025	10.084	10.246	10.113
	TPSSh	6.859	10.240	9.959	10.532	9.989	9.989	10.225	10.181	10.181	9.908	10.104	10.211	10.127	10.067	10.068	10.239	10.121	10.094	10.032	10.028	10.088	10.226	10.117
	wB97X-D	7.097	10.421	10.107	10.686	10.085	10.085	10.309	10.266	10.266	9.986	10.171	10.280	10.254	10.129	10.130	10.355	10.172	10.149				10.340	10.166
	B97D3	6.774	10.058	9.812	10.344	9.848	9.848	10.108	10.052	10.052	9.773	9.997	10.083	9.981	9.941	9.956	10.131	10.006	9.986				10.120	10.002
		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	cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.980	9.621	9.437	9.985	9.503	9.503	9.759	9.645	9.645	9.709	9.928	9.767	9.724	9.883	10.008	9.967	10.005	10.058	9.847	9.851	9.975	9.956	10.003
	MP2=FULL	5.975	9.623	9.437	9.985	9.498	9.498	9.752	9.649	9.649	9.699	9.936	9.766	9.725	9.881	10.012	9.963	9.995	10.059	9.851	9.871	9.994	9.951	9.987
	ROMP2	5.939	9.422	9.422	9.929	9.486	9.486	9.741	9.630	9.630	9.692	9.911	9.752	9.712	9.865		9.957						9.946	9.985
	MP3					9.588														9.963	9.966	10.075
	MP3=FULL					9.579		9.800												9.952	9.972	10.080
	MP4		9.599			9.485				9.625					9.949					9.917	9.921	10.061
	MP4=FULL																			9.910	9.931	10.069
	B2PLYP		10.017	9.775	10.342	9.832	9.832	10.094	9.999	9.999	9.842	10.057	10.078	9.992	10.012		10.182	10.099		9.977	9.978	10.068	10.173	10.095
	B2PLYP=FULL		10.018	9.775	10.342	9.830	9.830	10.092	10.000	10.000	9.839	10.059	10.078	9.992	10.012		10.181	10.097		9.978	9.983	10.073	10.172	10.091
	B2PLYP=FULLultrafine		10.017	9.775	10.341	9.830	9.830	10.092	10.000	10.000	9.839	10.059	10.078	9.993	10.012		10.181	10.097				10.073	10.172	10.091
Configuration interaction	CID		9.703	9.484	10.032	9.502			9.631			9.838		9.726	9.817					9.779	9.781	9.871	9.888	9.902
	CISD		9.623	9.427	9.931	9.461			9.598			9.813		9.687	9.788					9.752	9.753	9.846	9.859	9.876
		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	cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.541	9.411	9.824	9.484	9.484	9.728	9.633	9.633	9.761	9.962	9.743	9.716	9.921		9.962	10.035		9.889	9.892	10.008	9.952	10.032
	QCISD(T)					9.489			9.627			9.991	9.740	9.708	9.938		9.980	10.069		9.907	9.910	10.043	9.972	10.068
	QCISD(T)=FULL					9.481		9.730				9.990		9.705	9.931	10.072	9.973	10.054	10.117				9.965	10.046
Coupled Cluster	CCD		9.717	9.523	10.057	9.571	9.571	9.802	9.707	9.707	9.830	10.016	9.816	9.805	9.986		10.027	10.093		9.951	9.954	10.063	10.016	10.090
	CCSD					9.517	9.517	9.756	9.660	9.660	9.785	9.979	9.770	9.751	9.942	10.060	9.988	10.053	10.101	9.909	9.912	10.025	9.978	10.051
	CCSD=FULL					9.509					9.767	9.976	9.764	9.748	9.934	10.055	9.981	10.036		9.900	9.920		9.970	10.027
	CCSD(T)					9.500	9.500	9.748	9.638	9.638	9.791	10.000	9.752	9.721	9.949	10.084	9.990	10.078	10.132	9.917	9.920	10.052	9.982	10.077
	CCSD(T)=FULL					9.492						9.998	9.747	9.719	9.941	10.081	9.983	10.062	10.125	9.910	9.930	10.060	9.975	10.054
		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	cc-pV(T+d)Z	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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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	9.002	9.344		9.243	10.144	10.025			9.099
	ROHF									9.160
density functional	BLYP									9.972
	B1B95									10.007
	B3LYP	10.919	10.298	10.804	10.215	10.895	10.797			10.175
	B3LYPultrafine									10.175
	B3PW91									10.119
	mPW1PW91									10.084
	M06-2X									10.165
	PBEPBE									10.001
	PBEPBEultrafine									10.001
	PBE1PBE									10.045
	HSEh1PBE									10.052
	TPSSh									10.056
	wB97X-D	10.926	10.254	10.817	10.176	10.952	10.858			10.113
	B97D3									9.936
Moller Plesset perturbation	MP2	10.307	9.769	10.201	9.713	10.269	10.175			9.877
	MP2=FULL									9.886
	ROMP2									9.861
	B2PLYP									10.006
	B2PLYP=FULL									10.008
	B2PLYP=FULLultrafine									10.008
Configuration interaction	CID									9.800
	CISD									9.773
Quadratic configuration interaction	QCISD									9.914
	QCISD(T)									9.935
	QCISD(T)=FULL									9.933
Coupled Cluster	CCD									9.974
	CCSD									9.933
	CCSD=FULL									9.929
	CCSD(T)									9.944
	CCSD(T)=FULL									9.942

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.