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
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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 CSe (Carbon monoselenide)

Experimental Ionization Energy is 10.8 ± 0.5 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	G3B3	10.989

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	6.498	8.728	8.875	8.871	9.103	9.103	9.220	9.152	9.152	9.073		9.110	9.198	9.105	9.098	9.230	9.113	9.103	9.111
density functional	LSDA	9.350	4.769	11.311	11.373	11.348	11.348	11.494	11.476	11.476				11.441	11.447		11.527
	BLYP	8.614	10.482	10.535	10.587	10.569	10.569	10.746	10.709	10.709	10.548			10.656	10.688
	B1B95	9.219		10.554	10.587	10.544	10.544	10.666	10.673	10.673	10.523			10.679	10.645		10.743	10.660
	B3LYP	8.853	10.739	10.777	10.847	10.824	10.824	10.975	10.943	10.943	10.795		10.960	10.910	10.914		11.002	10.932	10.919
	B3LYPultrafine					10.824
	B3PW91	8.893	10.770	10.784	10.851	10.807	10.807	10.919	10.891	10.891	10.767			10.893	10.853
	mPW1PW91	8.845	10.731	10.741	10.813	10.769	10.769	10.886	10.850	10.850	10.728			10.853	10.816
	M06-2X			10.637		10.891						10.957
	PBEPBE	8.758	10.626	10.649	10.710	10.664	10.664	10.811	10.772	10.772	10.632			10.747	10.745
	PBE1PBE					10.746
	HSEh1PBE		10.686			10.727		10.848							10.782
	TPSSh					10.709		10.817			10.664				10.760
	wB97X-D			10.761		10.795		10.910		10.871			10.873	70.020	10.828			10.841
	B97D3		10.655			10.664		10.800		10.774		10.772	10.801		10.754			10.771		10.768
		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				10.832	11.340	10.750	10.929	11.492	11.492	10.904		11.530	11.469			11.666
	MP2=FULL				10.834	10.769	10.769	10.949	11.544	11.544	10.953			11.469
	MP3=FULL					11.588		11.715
	B2PLYP					10.776									10.951
	B2PLYP=FULLultrafine					10.779								10.873	10.944			10.976
Configuration interaction	CID		10.060	10.362		10.740			10.836
Configuration interaction	CISD					10.622			10.723
		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		9.634	9.975	9.784				10.506	10.506	10.594			10.485	10.728
Quadratic configuration interaction	QCISD(T)					10.400								10.524			10.718
Coupled Cluster	CCD		10.220	10.591	10.373	10.736	10.736	10.894	10.851	10.851	10.937			11.075	11.079		10.958	11.402
	CCSD(T)													10.509	10.810		10.676
	CCSD(T)=FULL					10.414
		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	8.960		8.900		8.842	8.849			9.106
density functional	B3LYP	11.023		10.992		10.927	10.927			10.921
density functional	PBEPBE									10.754
Moller Plesset perturbation	MP2	10.948		10.970		10.915	10.905			11.796

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.