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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IX	Feedback
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XII	Geometries
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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 FCO (Carbonyl fluoride)

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	PM3
composite	G2	9.356
	G3	9.409
	G3B3	9.382
	G4	9.437
	CBS-Q	9.433

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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-pVTZ
hartree fock	HF	7.338	9.658	9.658	10.078	9.145	9.145	9.306	9.069	9.069	8.834		9.157	9.069	9.027	9.034	9.188	9.066	9.045	9.060
density functional	LSDA	7.419	9.741	9.741	10.196	9.628	9.628	9.980	9.725	9.725	9.400		9.854	9.615	9.732		9.888	9.806
	BLYP	7.077	9.242	9.242	9.743	9.166	9.166	9.578	9.273	9.273	8.930		9.444	9.163	9.300
	B1B95	7.414	9.540	9.540	9.939	9.255	9.255	9.525	9.275	9.275	8.993		9.389	9.221	9.260		9.424	9.322
	B3LYP	7.484	9.628	9.628	10.098	9.447	9.447	9.781	9.504	9.504	9.190		9.645	9.426	9.507	9.543	9.689	9.584	9.569
	B3LYPultrafine		9.628			9.447	9.447	9.781	9.504				9.645	9.426	9.507		9.689	9.584
	B3PW91	7.511	9.696	9.696	10.095	9.437	9.437	9.704	9.466	9.466	9.179		9.573	9.411	9.445
	mPW1PW91	7.539	9.721	9.721	10.116	9.442	9.442	9.712	9.460	9.460	9.181		9.573	9.413	9.442		9.615	9.508
	M06-2X	7.411	9.751	9.751	10.061	9.354	9.354	9.613	9.413	9.413	9.089	9.424	9.523	9.304	9.434		9.495	9.485
	PBEPBE	7.105	9.349	9.349	9.785	9.200	9.200	9.558	9.281	9.281	8.968		9.433	9.198	9.295		9.480	9.388
	PBEPBEultrafine		9.349			9.199	9.199	9.558	9.281				9.433	9.198	9.295		9.480	9.388
	PBE1PBE	7.431	9.655	9.655	10.059	9.384	9.384	9.657	9.407	9.407	9.127		9.528	9.360	9.395		9.565	9.463
	HSEh1PBE	7.430	9.650	9.650	10.058	9.384	9.384		9.410	9.410	9.126		9.535	9.358	9.401		9.566	9.468
	TPSSh		9.632	9.632	10.013	9.385	9.385	9.665	9.423		9.132		9.548	9.359	9.416		9.570	9.486
	wB97X-D			9.675		9.375		9.628		9.380			9.464	9.628	9.321			9.375
	B97D3		9.506			9.256		9.567		9.313		9.352	9.445		9.300			9.382		9.379
		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	5.077	8.579	8.579	9.069	8.793	8.793	9.092	8.742	8.742	8.636		8.906	8.700	8.949	9.045	9.090	9.081	9.100
	MP2=FULL	5.075	8.577	8.577	9.066	8.775	8.775	9.072	8.733	8.733	8.547		8.899	8.693	8.909	9.032	9.081	9.022	9.083
	MP3					9.087		9.341					9.145	8.965	9.192
	MP3=FULL					9.067		9.319					9.138	8.959	9.145
	MP4		8.612			8.838				8.790			8.951	8.756	9.016		9.179	9.164
	MP4=FULL		8.610			8.819				8.780				8.750	8.972		9.170	9.100
	B2PLYP	6.782	9.288	9.288	9.783	9.193	9.193	9.517	9.208	9.208	8.966		9.362	9.149	9.277		9.455	9.375
	B2PLYP=FULL	6.782	9.287	9.287	9.782	9.188	9.188	9.510	9.205	9.205	8.940		9.359	9.146	9.264		9.452	9.357
	B2PLYP=FULLultrafine					9.188								9.147	9.264			9.356
Configuration interaction	CID		9.095	9.095	9.595	9.067			8.987
	CISD		9.101	9.101	9.615	9.064			8.985
		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		9.048	9.048	9.615	9.072	9.072	9.365	9.013	9.013	8.909		9.168	8.972	9.205		9.352	9.328
	QCISD(T)					9.011							9.122	8.915	9.173		9.327	9.314
	QCISD(T)=FULL					8.991		9.294						8.908	9.124	9.256	9.317	9.244	9.308
	QCISD(TQ)					9.033		9.330						8.933	9.189		9.334	9.325
	QCISD(TQ)=FULL					9.013		9.307						8.926	9.140		9.324
Coupled Cluster	CCD		8.985	8.985	9.497	9.047	9.047	9.311	8.980	8.980	8.874		9.122	8.939	9.165		9.291	9.278
	CCSD					9.075							9.165	8.973	9.204	9.290	9.343	9.324	9.339
	CCSD=FULL					9.055							9.157	8.966	9.156	9.272	9.334	9.254
	CCSD(T)					9.012							9.120	8.915	9.171	9.274	9.323	9.311	9.331
	CCSD(T)=FULL					8.991							9.111	8.908	9.122	9.254	9.313	9.241	9.305
		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

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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	10.259	9.342	10.191	9.302	10.050	10.047			9.044
density functional	B3LYP	10.538	9.834	10.474	9.821	10.242	10.226			9.546
	PBEPBE									9.342
Moller Plesset perturbation	MP2	9.303	9.045	9.275	9.060	9.108	9.102			8.983

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.