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
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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 H₂CS (Thioformaldehyde)

Experimental Ionization Energy is 9.376 ± 0.003 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

composite	G2	9.345
	G3	9.329
	G3B3	9.342
	G4	9.350
	CBS-Q	9.303

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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	daug-cc-pVTZ
hartree fock	HF	4.971	8.231	8.072	8.154	8.042	8.033	8.059	8.083	8.074	7.988		8.032	8.037	8.005	8.007	8.066	8.016	8.010	8.013
density functional	LSDA	7.342		9.834	9.958	9.830	9.824	9.885	9.923	9.914	9.791		9.892	9.812	9.870		9.892	9.880
	BLYP	6.615	9.198	9.042	9.176	9.047	9.041	9.132	9.163	9.157	9.005		9.125	9.024	9.093		9.136	9.118
	B1B95	6.806		9.222	9.368	9.192	9.290	9.250	9.365	9.273	9.161		9.216	9.193	9.190		9.228
	B3LYP	6.818	9.429	9.257	9.395	9.251	9.244	9.312	9.340	9.333	9.203		9.304	9.230	9.272	9.276	9.313	9.290	9.282
	B3LYPultrafine		9.429			9.251	9.244	9.312	9.340				9.304	9.230	9.272		9.313	9.290
	B3PW91	6.893	9.488	9.310	9.422	9.277	9.269	9.309	9.337	9.329	9.223		9.298	9.269	9.267		9.309	9.277
	mPW1PW91	6.847	9.432	9.276	9.393	9.217	9.235	9.251	9.281	9.297	9.186		9.263	9.207	9.203		9.275	9.242
	M06-2X	6.872	9.503	9.347	9.493	9.352	9.341	9.387	9.409	9.400	9.304	9.363	9.377	9.316	9.355		9.370	9.366
	PBEPBE	6.760	9.358	9.196	9.315	9.184	9.176	9.243	9.273	9.264	9.134		9.228	9.166	9.197		9.241	9.217
	PBEPBEultrafine		9.359			9.185	9.177	9.243	9.273				9.228	9.166	9.197		9.241	9.217
	PBE1PBE	6.781		9.246	9.370	9.219	9.219	9.254	9.281	9.271	9.162		9.237	9.204	9.205		9.249	9.218
	HSEh1PBE	6.775	9.421	9.239	9.361	9.210	9.201	9.246	9.274	9.265	9.154		9.232	9.196	9.199		9.242	9.212
	TPSSh	6.813	9.411	9.233	9.350	9.205	9.197	9.239	9.275	9.266	9.149		9.228	9.190	9.197	9.195	9.231	9.210	9.201
	wB97X-D	6.887	9.504	9.325	9.421	9.273	9.267	9.306	9.330	9.323	9.227		9.296	8.824	9.262	9.269	9.324	9.273	9.274
	B97D3	6.815	9.319	9.153	9.257	9.122	9.115	9.178	9.207	9.200	9.070	9.152	9.171	9.116	9.135	9.141	9.185	9.153	9.147	9.152
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.168	9.189	9.093	9.175	9.104	9.140	9.195	9.192	9.236	9.412		9.256	9.237	9.511	9.614	9.435	9.581	9.645
	MP2=FULL	6.166	9.192	9.096	9.178	9.105	9.140	9.195	9.195	9.239	9.414		9.256	9.239	9.509	9.616	9.436	9.577	9.646
	MP3					8.965		8.958					9.108	9.098	9.377
	MP3=FULL		9.083	8.980	9.062	8.961	9.003	9.054	9.033	9.082	9.284		9.102	9.096	9.367		9.291	9.433
	MP4		9.187			9.045				9.180			9.201	9.164	9.479		9.373	9.552
	MP4=FULL		9.188			9.042				9.181				9.163	9.472		9.372	9.541
	B2PLYP	6.455	9.231	9.080	9.205	9.090	9.097	9.158	9.176	9.185	9.155		9.170	9.121	9.228		9.240	9.262
	B2PLYP=FULL	6.455	9.232	9.081	9.206	9.091	9.097	9.159	9.177	9.186	9.156		9.170	9.122	9.228		9.240	9.263
	B2PLYP=FULLultrafine	6.455	9.232	9.081	9.206	9.091	9.097	9.159	9.177	9.186	9.156		9.170	9.122	9.228		9.240	9.263
Configuration interaction	CID		8.973	8.826	8.942	8.790			8.853
	CISD		8.864	8.744	8.830	8.730			8.799
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.834	8.764	8.807	8.772	8.815	8.864	8.854	8.903	9.079		8.913	8.910	9.162		9.079	9.218
	QCISD(T)					8.805			8.896				8.958	8.950	9.238		9.144	9.307
	QCISD(T)=FULL					8.803		8.901						8.950	9.237	9.337	9.143	9.297	9.360
Coupled Cluster	CCD		9.095	8.975	9.071	8.949	8.987	9.036	9.018	9.064	9.251		9.084	9.073	9.333		9.251	9.393
	CCSD					8.779					9.087		8.920	8.920	9.170	9.257	9.089	9.225
	CCSD=FULL					8.777					9.086		8.916	8.920	9.166	9.255	9.088	9.222
	CCSD(T)					8.820	8.865	8.918	8.909	8.960	9.154		8.973	8.964	9.254	9.352	9.158	9.324	9.377
	CCSD(T)=FULL					8.817							8.969	8.963	9.251	9.350	9.157	9.319	9.373
		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	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	8.168	8.024	8.154	8.028	8.232	8.217			7.998
density functional	B3LYP	9.386	9.228	9.386	9.230	9.413	9.419			9.261
	PBEPBE									9.186
	wB97X-D	9.365	9.208	9.368	9.210	9.449	9.484
Moller Plesset perturbation	MP2	9.112	9.135	9.203	9.191	9.167	9.203			9.504

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.