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

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

Calculated Ionization Energy for BrO (Bromine monoxide)

Experimental Ionization Energy is 10.46 ± 0.02 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.

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Ionization Energies in eV

Methods with predefined basis sets

semi-empirical	AM1
	PM3
	PM6
composite	G2	10.350
	G3	10.380
	G3B3	10.346
	G4	10.395
	CBS-Q	10.428

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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-pVDZ	daug-cc-pVTZ
hartree fock	HF	7.844	10.601	10.195	11.285	10.214	10.214	10.257	10.227	10.227	9.968	10.063	10.170	10.280	10.035	10.035	10.235	10.057	10.043	10.212	10.055
	ROHF		10.259	10.362	10.664	10.539	10.539	10.595	10.545	10.545		10.461	10.498	10.569	10.425	10.431	10.566	10.448	10.438	10.549	10.444
density functional	BLYP	7.297	9.590	9.621	10.241	9.943	9.943	10.191	10.063	10.063	9.875	10.153	10.150	9.954	10.050		10.204	10.144		10.195	10.140
	B1B95	7.995	10.068	10.068	10.720	10.254	10.254	10.393	10.296	10.296	10.143	10.302	10.330	10.280	10.233			10.291		10.378	10.287
	B3LYP	7.935	10.150	10.113	10.768	10.353	10.353	10.536	10.440	10.440	10.246	10.467	10.491	10.377	10.389	10.423	10.543	10.457	10.449	10.532	10.453
	B3LYPultrafine		10.150			10.353	10.353	10.536	10.440		10.246	10.467	10.491	10.377	10.389		10.543	10.457		10.532	10.453
	B3PW91	8.022	10.242	10.185	10.812	10.371	10.371	10.506	10.423	10.423	10.255	10.422	10.454	10.404	10.357		10.511	10.411		10.494	10.407
	mPW1PW91	8.099	10.301	10.222	10.862	10.385	10.385	10.519	10.437	10.437	10.259	10.426	10.465	10.422	10.362		10.522	10.418		10.505	10.414
	M06-2X	8.220	10.455	10.295	11.110	10.549	10.549	10.671	10.603	10.603	10.409	10.579	10.576	10.587	10.508		10.665	10.559		10.646	10.553
	PBEPBE	7.431	9.748	9.761	10.359	10.037	10.037	10.246	10.123	10.123	9.964	10.195	10.198	10.054	10.100		10.254	10.186		10.242	10.183
	PBEPBEultrafine		9.748			10.037	10.037	10.246	10.123		9.964	10.195	10.198	10.054	10.100		10.254	10.186		10.242	10.183
	PBE1PBE	8.012	10.161	10.161	10.811	10.336	10.336	10.472	10.387	10.387	10.212	10.380	10.420	10.370	10.315		10.474	10.373		10.458	10.369
	HSEh1PBE	8.010	10.238	10.160	10.802	10.332	10.332	10.471	10.388	10.388	10.209	10.382	10.425	10.366	10.318		10.473	10.375		10.457	10.372
	TPSSh	7.846	10.144	10.095	10.679	10.266	10.266	10.406	10.330	10.330	10.153	10.336	10.370	10.299	10.273	10.300	10.410	10.332	10.325	10.394	10.328
	wB97X-D	8.084	10.327	10.218	10.873	10.365	10.365	10.494	10.386	10.386	10.243	10.372	10.413	10.400	10.305	10.330	10.498	10.355	10.349	10.478	10.349
	B97D3	7.570	9.749	9.758	10.333	10.007	10.007	10.194	10.088	10.088	9.923	10.142	10.151	10.032	10.058	10.098	10.211	10.133	10.129	10.198	10.129
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2		9.882	9.820	10.536	10.026	10.026	10.144	9.962	9.962	9.955	10.152	10.065	10.025	10.095	10.246	10.211	10.208	10.283	10.189	10.204
	MP2=FULL		9.879	9.818	10.525	10.021	10.021	10.139	9.983	9.983	9.934	10.173	10.054	10.019	10.075	10.233	10.201	10.176	10.261	10.177	10.161
	ROMP2	7.529	9.758	9.758	10.732	9.767	9.767	9.863	9.694	9.694	9.577	9.761	9.778	9.781	9.711		9.921			9.893	9.810
	B2PLYP		9.841	9.842	10.443	10.089	10.089	10.257	10.119	10.119	10.036	10.236	10.194	10.099	10.156		10.283	10.248		10.270	10.245
	B2PLYP=FULL		9.840	9.842	10.440	10.089	10.089	10.257	10.126	10.126	10.034	10.244	10.190	10.097	10.152		10.281	10.242		10.268	10.237
	B2PLYP=FULLultrafine		9.840	9.842	10.440	10.089	10.089	10.257	10.126	10.126	10.034	10.244	10.190	10.097	10.152		10.281	10.242		10.268	10.237
Configuration interaction	CID		10.137	10.099	10.759	10.270			10.226			10.331		10.286	10.288					10.377	10.362
	CISD			9.941		10.142			10.106			10.249		10.155	10.209					10.273	10.291
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.171	9.605	9.701	9.959	9.959	10.113	9.919	9.919	10.071	10.253	10.022	9.925	10.180		10.175	10.304		10.164	10.303
	QCISD(T)					9.944			9.884			10.213	9.981	9.910	10.125		10.166	10.267		10.153	10.266
	QCISD(T)=FULL					9.942		10.093				10.226		9.908	10.114	10.305	10.161	10.250	10.349	10.147	10.242
Coupled Cluster	CCD		10.093	10.069	10.732	10.281	10.281	10.381	10.228	10.228	10.217	10.403	10.288	10.285	10.354		10.443	10.450		10.421	10.447
	CCSD					10.073	10.073	10.208	10.031	10.031	10.110	10.298	10.115	10.060	10.229	10.400	10.270	10.347	10.438	10.254	10.346
	CCSD=FULL					10.068					10.097	10.313	10.104	10.055	10.215	10.389	10.263	10.325	10.422	10.245	10.315
	CCSD(T)					9.982	9.982	10.130	9.924	9.924	10.046	10.238	10.019	9.953	10.151	10.337	10.203	10.292	10.383	10.189	10.290
	CCSD(T)=FULL					9.977						10.250	10.011	9.949	10.139	10.329	10.196	10.272	10.371	10.181	10.264
		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-pVDZ	daug-cc-pVTZ

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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	11.427		11.355		11.449	11.397	10.040		10.047
	ROHF							10.415		10.434
density functional	LSDA							10.721
	BLYP							10.023		10.099
	B1B95							10.211		10.264
	B3LYP	10.939		10.937		10.925	10.910	10.368		10.424
	B3LYPultrafine							10.368		10.424
	B3PW91							10.336		10.386
	mPW1PW91							10.341		10.392
	M06-2X							10.484		10.504
	PBEPBE							10.070		10.144
	PBEPBEultrafine							10.070		10.144
	PBE1PBE							10.293		10.345
	HSEh1PBE							10.298		10.351
	TPSSh							10.248		10.303
	wB97X-D	10.990		10.990		11.000	10.930	10.288		10.343
	B97D3							10.030		10.099
Moller Plesset perturbation	MP2	10.627		10.644		10.656	10.637	10.109		10.139
	MP2=FULL							10.094		10.116
	ROMP2							9.742		9.756
	MP3							10.368
	MP3=FULL							10.351
	MP4							10.100
	MP4=FULL							10.082
	B2PLYP							10.143		10.198
	B2PLYP=FULL							10.141		10.193
	B2PLYP=FULLultrafine							10.141		10.193
Configuration interaction	CID							10.303		10.318
	CISD							10.221		10.246
Quadratic configuration interaction	QCISD							10.178		10.222
	QCISD(T)							10.127		10.170
	QCISD(T)=FULL							10.119		10.158
Coupled Cluster	CCD							10.369		10.390
	CCSD							10.234		10.271
	CCSD=FULL							10.223		10.254
	CCSD(T)							10.156		10.197
	CCSD(T)=FULL							10.146		10.183

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.