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
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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 LiBr (Lithium Bromide)

Experimental Ionization Energy is 9.3 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	G2	9.160
	G3B3	9.207
	G4	9.206
	CBS-Q	9.221

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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	6.486	7.830	7.901	8.146	8.078	8.078	8.127	8.135	8.135	8.038		8.057	8.048	8.064	8.101	8.063	8.062
density functional	LSDA	8.706	2.767	9.807	9.962	9.950	9.950	10.016	10.068	10.068	9.957			9.930	10.040	10.026
	BLYP	7.820	8.768	8.896	9.045	9.020	9.020	9.108			9.012			9.004	9.105
	B1B95	8.266		8.887	9.018	8.996	8.996		9.101	9.101	8.992			9.018	9.072
	B3LYP	7.924	8.932	9.063	9.219	9.201	9.201	9.275	9.304	9.304	9.192		9.237	9.182	9.268	9.267	9.276
	B3LYPultrafine					9.201											9.276
	B3PW91	7.888	8.930	9.054	9.220	9.197	9.197	9.247	9.277	9.277	9.178			9.184	9.233
	mPW1PW91	7.856	8.924	9.042	9.203	9.178	9.178	9.231	9.254	9.254	9.157			9.167	9.210
	M06-2X			8.974		9.184						9.197
	PBEPBE	7.958	8.909	9.023	9.182	9.153	9.153	9.222	9.251	9.251	9.135			9.140	9.213
	PBE1PBE					9.163
	HSEh1PBE		8.909			9.159		9.214							9.200
	TPSSh					9.168		9.217			9.145				9.201
	wB97X-D			8.938		9.075		9.127		9.127			9.059	75.595	9.089		9.091
	B97D3		8.757			9.030		9.100		9.124		9.094	9.057		9.087		9.094	9.092
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.829	8.186	8.653	8.500	8.869	8.869	8.931	8.885	8.885	8.996		8.842	8.827	9.120	8.997	9.173
	MP2=FULL	6.829	8.186	8.659	8.499	8.903	8.903	8.966	8.934	8.934	9.081			8.836	9.157
	MP3					8.810
	MP3=FULL					8.827		8.890
	MP4		8.224			8.794				8.821
	B2PLYP					9.040									9.161
	B2PLYP=FULLultrafine					9.050								9.015	9.172		9.201
Configuration interaction	CID		8.177	8.475	8.497	8.714			8.727
Configuration interaction	CISD		8.195	8.470	8.511	8.708			8.724
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.218	8.527	8.533	8.767	8.767	8.829	8.783	8.783	8.884			8.709	8.971
Quadratic configuration interaction	QCISD(T)					8.784								8.729	9.032	8.915	9.086
Coupled Cluster	CCD		8.193	8.530	8.514	8.771	8.771	8.833	8.784	8.784	8.892			8.711	8.980	8.880	9.023
	CCSD					8.766
	CCSD(T)													8.728	9.032	8.914	9.086
	CCSD(T)=FULL					8.805
		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	aug-cc-pVDZ	aug-cc-pVTZ	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	7.978		8.048		7.983	8.036			8.062
density functional	B3LYP	9.019		9.077		9.066	9.157			9.267
density functional	PBEPBE									9.209
Moller Plesset perturbation	MP2	8.341		8.417		8.333	8.405			9.094

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.