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.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

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 B (Boron atom)

Experimental Ionization Energy is 8.29803 ± 0.00002 eV

---

Ionization Energies in eV

Methods with predefined basis sets

semi-empirical	PM3
	PM6
composite	G1	8.192
	G2MP2	8.181
	G2	8.201
	G3	8.233
	G3B3	8.236
	G3MP2	8.192
	G4	8.257

---

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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	5.456	7.983	7.983	7.767	8.052	7.836	7.948	8.026	8.026	7.884	8.042	8.041	8.012	8.038	8.038	11.628	8.043	8.037	8.041	8.036
	ROHF	5.456	7.980	7.980	7.764	7.765	7.765	7.879	7.936	7.936	7.776	7.934	7.934	7.933	7.946	7.931	7.932	7.942	7.929	7.932
density functional	LSDA	6.536	9.109	9.109	8.857	8.881	8.881	9.027	9.079	9.079	8.898	9.087	9.087	9.082	9.094	9.089	9.089	9.099	9.088	9.090
	BLYP	6.181	8.609	8.609	8.384	8.407	8.407	8.570	8.603	8.603	8.433	8.625	8.625	8.616	8.637	8.618	8.622	8.652	8.620	8.625
	B1B95	6.050	8.425	8.425	8.244	8.268	8.268	8.402	8.424	8.424	8.280	8.428	8.432	8.435	8.457	8.440	8.434	8.467	8.441	8.436
	B3LYP	6.320	8.740	8.740	8.515	5.188	8.542	8.683	8.725	8.725	8.566	8.739	8.739	8.731	8.758	8.735	8.738	8.764	8.735	8.739
	B3LYPultrafine	6.320	8.740	8.740	8.515	8.542	8.542	8.683	8.725	8.725	8.566	8.739	8.739	8.731	8.758	8.735	8.738	8.764	8.735	8.739
	B3PW91	6.292	8.743	8.743	8.511	8.546	8.546	8.662	8.696	8.696	8.566	8.704	8.704	8.702	8.730	8.711	8.712	8.729	8.711	8.714
	mPW1PW91	6.260	8.692	8.704	8.478	8.503	8.503	8.624	8.653	8.666	8.537	8.677	8.677	8.677	8.687	8.674	8.689	8.701	8.686	8.691
	M06-2X	5.917	8.317	8.317	8.111	8.113	8.113	8.256	8.305	8.305	8.131	8.322	8.322	8.305	8.333	8.306	8.312	8.343	8.308	8.313
	PBEPBE	6.188	8.662	8.662	8.441	8.479	8.479	8.626	8.648	8.648	8.497	8.666	8.666	8.663	8.684	8.668	8.670	8.693	8.670	8.673
	PBEPBEultrafine	6.188	8.665	8.665	8.444	8.479	8.479	8.626	8.648	8.648	8.497	8.666	8.666	8.663	8.684	8.668	8.670	8.693	8.670	8.673
	PBE1PBE	6.188	8.654	8.654	8.434	8.472	8.472	8.595	8.629	8.629	8.492	8.640	8.640	8.636	8.662	8.645	8.645	8.663	8.645	8.647
	HSEh1PBE	6.193	8.660	8.660	8.439	8.478	8.478	8.600	8.636	8.636	8.499	8.646	8.646	8.642	8.667	8.652	8.652	8.668	8.651	8.653
	TPSSh					8.594		8.701			8.616					8.751
	wB97X-D			8.610		8.389		8.508		8.540				8.551	8.508	8.553			8.553
	B97D3		8.542			8.351		8.486		8.508		8.520		8.526		8.526			8.531
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	5.164	7.813	7.813	7.586	7.909	7.909	8.026	8.157	8.157	8.084	8.258	8.258	8.129	8.148	8.261	8.285	8.163	8.266	8.290
	MP2=FULL	5.159	7.809	7.809	7.582	7.917	7.917	8.034	8.160	8.160	8.093	8.276	8.276	8.135	8.147	8.273	8.306	8.162	8.279	8.312
	ROMP2	4.656	7.192	7.192	6.960	6.840	6.840	6.952	7.000	7.000	6.822	6.954	6.954	7.003	7.062	6.954	6.897	7.053	6.949	6.896
	MP3	4.998	7.689	7.689	7.456	7.879	7.878	7.994	8.153	8.153	8.091	8.267	8.267	8.115	8.686	8.238	8.292	8.156	8.276	8.294
	MP3=FULL					7.888		8.004
	MP4	4.915	7.619	7.619	7.382	7.841	7.841	7.956	8.125	8.125	8.070	8.228	8.244	8.084	8.107	8.252	8.271	8.120	8.238	8.274
	MP4=FULL		7.618	7.618	7.381	7.852	7.852	7.968	8.133	8.133	8.083	8.269	8.269	8.095	8.109	8.271	8.301	8.132	8.274	8.303
Configuration interaction	CID	4.886	7.571	7.571	7.333	7.770	7.770	7.882	8.045	8.045	7.988	8.155	8.155	8.004	8.037	8.165	8.181	8.061	8.167	8.183
	CISD	4.886	7.564	7.564	7.327	7.775	7.775	7.887	8.051	8.050	7.996	8.165	8.165	8.010	8.043	8.174	8.191	8.069	8.177	8.193
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	4.886	7.564	7.564	7.327	7.776	7.776	7.887	8.051	8.051	7.997	8.165	8.165	8.011	8.043	8.175	8.191	8.070	8.179	8.194
	QCISD(T)	4.886	7.573	7.573	7.335	7.796	7.796	7.909	8.075	8.075	8.028	8.201	8.201	8.035	8.064	8.209	8.230	8.094	8.214	8.233
Coupled Cluster	CCD	4.886	7.571	7.571	7.333	7.770	7.770	7.882	8.045	8.045	7.988	8.155	8.155	8.004	8.037	8.165	8.181	8.062	8.168	8.183
	CCSD		7.564	7.564	7.326	7.774	7.774	7.886	8.050	8.049	7.995	8.164	8.164	8.010	8.041	8.173	8.190	8.068	8.176	8.192
	CCSD=FULL		7.565	7.565	7.327	7.787	7.787	7.899	8.063	8.063	8.010	8.193	8.193	8.024	8.044	8.194	8.225	8.071	8.198	8.228
	CCSD(T)		7.573	7.573	7.335	7.795	7.795	7.908	8.075	8.074	8.027	8.200	8.200	8.034	8.063	8.208	8.229	8.093	8.213	8.232
	CCSD(T)=FULL		7.574	7.574	7.336	7.807	7.807	7.817	8.086	8.086	8.041	8.226	8.226	8.047	8.066	8.228	8.260	8.096	8.233	8.263
		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)	6-311+G(3df,2pd)	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	8.098	8.107	7.915	7.964	7.979	7.953			8.041
	ROHF	8.094	8.049	7.907	7.902	7.974	7.948
density functional	LSDA	8.966	8.922	8.799	8.801	9.113	9.065
	BLYP	8.681	8.637	8.507	8.520	8.638	8.570
	B1B95	8.601	8.558	8.412	8.426	8.460	8.413
	B3LYP	8.797	8.760	8.615	8.630	8.755	8.696			8.738
	B3LYPultrafine	8.797	8.759	8.614	8.630	8.755	8.696
	B3PW91	8.784	8.745	8.592	8.604	8.732	8.678
	mPW1PW91	8.769	8.730	8.577	8.591	8.698	8.645
	M06-2X	8.243	8.108	8.117	8.014	8.352	8.300
	PBEPBE	8.726	8.680	8.545	8.557	8.689	8.628			8.670
	PBEPBEultrafine	8.726	8.680	8.545	8.557	8.689	8.628
	PBE1PBE	8.720	8.683	8.530	8.546	8.660	8.608
	HSEh1PBE	8.718	8.683	8.528	8.545	8.665	8.613
Moller Plesset perturbation	MP2	7.864	8.107	7.697	7.977	7.797	7.774			8.260
	MP2=FULL	7.864	8.107	7.697	7.977	7.794	7.774
	ROMP2	7.264	7.114	7.030	6.923	7.182	7.148
	MP3	7.710	8.037	7.551	7.912	7.664	7.642
	MP4	7.628	7.985	7.471	7.860	7.588	7.567
	MP4=FULL	7.628	7.985	7.471	7.860	7.587	7.570
Configuration interaction	CID	7.590	7.925	7.426	7.791	7.539	7.517
	CISD	7.586	7.928	7.420	7.794	7.537	7.515
Quadratic configuration interaction	QCISD	7.586	7.928	7.420	7.795	7.537	7.516
	QCISD(T)	7.592	7.944	7.430	7.815	7.544	7.523
Coupled Cluster	CCD	7.590	7.925	7.426	7.791	7.539	7.517
	CCSD	7.587	7.927	7.421	7.794	7.538	7.517
	CCSD=FULL	7.587	7.927	7.421	7.794	7.538	7.521
	CCSD(T)	7.593	7.944	7.431	7.815	7.545	7.524
	CCSD(T)=FULL	7.593	7.944	7.431	7.815	7.545	7.527

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.