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

NIST policy on privacy, security, and accessibility.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

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

Calculated Ionization Energy for BC (boron monocarbide)

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	10.354
	G3	10.446
	G3B3	10.750
	CBS-Q	10.384

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	8.848	8.694	8.694	8.553	11.122	11.122	11.263	11.281	11.281	11.109		11.312	11.229	11.272	11.292	11.248	11.279	11.293	11.278
density functional	LSDA	8.982	11.279	11.279	11.106	11.095	11.095	11.267	11.293	11.293	11.114			11.268	11.295		11.308	11.299
	BLYP	8.332	10.528	10.528	10.362	10.483	10.329	10.527	10.519	10.519	10.357			10.514	10.535
	B1B95	8.848	10.543	10.543	10.376	10.366	10.366		10.892	10.892	10.389			10.535	10.886		10.567	11.001
	B3LYP	8.882	11.100	11.100	10.930	10.901	10.901	11.075	11.089	11.089	10.918		11.110	11.072	11.093	11.103	11.112	11.101	11.105
	B3LYPultrafine					10.901												11.101
	B3PW91	8.975	11.199	11.199	10.445	10.981	10.981	11.122	11.132	11.132	10.981			11.122	11.127
	mPW1PW91	9.004	10.523	10.523	10.362	11.006	11.006	11.153	11.153	11.153	11.003			11.144	10.858
	M06-2X			11.231		11.079						11.276
	PBEPBE	8.638	10.811	10.811	10.640	10.593	10.593	10.766	10.812	10.812	10.652			10.585	10.820
	PBE1PBE					10.959
	HSEh1PBE		10.008			10.944									9.895
	TPSSh					10.852		10.991			10.846				10.996
	wB97X-D			11.318		11.090		11.233		11.240			11.264	11.233	11.234			11.243
	B97D3		10.626			10.385		10.537		10.532		10.548	10.563		10.550			10.559		10.821
		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	7.808	10.082	10.082	10.319	10.390	10.390	10.575	10.610	10.610	10.561		10.616	10.614	10.732	10.776	10.684	10.758
	MP2=FULL	7.801	10.078	10.078	9.913	10.398	10.398	10.583	10.614	10.614	10.571			10.612	10.744	10.799		10.769
	MP3					10.356
	MP3=FULL					10.370		10.547
	MP4					10.031									10.443
	B2PLYP					9.825
	B2PLYP=FULLultrafine					10.603								10.786	10.841			10.854
Configuration interaction	CISD					10.400			10.615
		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		10.102	10.102	9.957		10.395	10.561	10.421	10.421	10.604			10.600
Quadratic configuration interaction	QCISD(T)													10.246
Coupled Cluster	CCD		9.885	9.885	9.734	10.323	10.323	10.497	10.614	10.614				10.532	10.731		10.607
	CCSD					10.389
	CCSD(T)					10.026								10.261	10.429		10.335	10.452
		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	8.763	8.849	10.944	8.790	8.703	8.692			11.290
density functional	B3LYP	11.099	11.026	11.003	10.987	11.122	11.084			11.100
density functional	PBEPBE									10.758
Moller Plesset perturbation	MP2	9.512	10.163	10.786	10.160	10.126	10.114			10.742

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.