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
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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 BS (boron sulfide)

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
composite	G2	11.123
	G3	11.234
	G4	11.274
	CBS-Q	11.213

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	9.045	11.883	11.646	11.807	11.571	11.571	11.597	11.581	11.581	11.500		11.583	11.601	11.538	11.523	11.608	11.539	11.530	11.538
density functional	LSDA	9.241	8.622	11.759	11.769	11.665	11.665	11.726	11.737	11.737	11.632			11.731	11.712		11.761
	BLYP	8.642	11.231	11.117	11.129	11.038	11.038	11.123	11.128	11.128	11.019			11.104	11.100
	B1B95	8.949		11.336	11.384	11.234	11.244	11.293	11.291	11.291	11.200			11.299	11.243		11.308
	B3LYP	9.012	11.617	11.476	11.518	11.400	11.400	11.464	11.466	11.466	11.370		11.464	11.459	11.437	11.428	11.498	11.440	11.429
	B3LYPultrafine					11.400												11.440
	B3PW91	9.156	11.751	11.601	11.632	11.508	11.508	11.548	11.540	11.540	11.466			11.562	11.514
	mPW1PW91	9.190	11.762	11.629	11.674	11.516	11.516	11.559	11.550	11.574	11.496			11.568	11.522
	M06-2X			11.506		11.446						11.453
	PBEPBE	8.856	11.450	11.325	11.340	11.240	11.240	11.304	11.303	11.303	11.208			11.299	11.274
	PBE1PBE					11.500
	HSEh1PBE		11.729			11.482		11.526							11.493
	TPSSh					11.435		11.476			11.390				11.444
	wB97X-D			11.550		11.458		11.497		11.475			11.487	11.497	11.449			11.451
	B97D3		11.298			11.104		11.161		11.158		11.120	11.155		11.128			11.139		11.139
		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	7.558	10.834	10.872	10.727	10.847	10.847	10.889	10.933	10.933	11.000		10.937	10.992	11.066		11.080	11.090
	MP2=FULL	7.548	10.828			10.843	10.843	10.885	10.930	10.930				10.989
	MP3					11.070
	MP3=FULL					11.067		11.107
	MP4					10.621									10.924
	B2PLYP					11.125									11.231
	B2PLYP=FULLultrafine					11.124								11.214	11.229			11.240
Configuration interaction	CID					11.123			11.198
Configuration interaction	CISD					11.091
		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		10.905			10.920	10.920	10.964	11.016	11.016				11.068	11.213
Quadratic configuration interaction	QCISD(T)					10.830
Coupled Cluster	CCD					11.023			11.108					11.168
	CCSD					11.022
	CCSD(T)														11.161
		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

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	11.907	11.624	11.879	11.646	11.864	11.821			11.520
density functional	B3LYP	11.645	11.493	11.604	11.497	11.605	11.570			11.425
density functional	PBEPBE									11.265
Moller Plesset perturbation	MP2	10.814	10.950	10.783	10.957	10.789	10.754			11.062

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.