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
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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 CH₃F (Methyl fluoride)

Experimental Ionization Energy is 12.5 ± 0.04 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	G3	12.395
	G3B3	12.459
	G4	12.415
	CBS-Q	12.374

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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					11.857	11.762	11.906	11.834	11.735	11.604	11.713	11.802	11.666	11.675	11.694	11.749	11.711	11.703	11.737	11.708
density functional	BLYP	9.287	11.516	11.516	11.868	11.657	11.621	12.010	11.850	11.813	11.576	11.972	11.963	11.607	11.870		11.948	11.974		11.945	11.971
	B1B95	9.779	11.990	11.990	12.304	12.018	12.018	12.234	12.120	12.066	11.895	12.151	12.168	11.927	12.080		12.143	12.148			12.144
	B3LYP		12.014	12.014	12.350	12.093	12.047	12.366	12.235	12.187	11.979	12.298	12.310	12.014	12.217	12.268	12.283	12.299	12.296	12.278	12.296
	B3LYPultrafine		12.014			12.093	12.047	12.366	12.235		11.979	12.298	12.310	12.014	12.217		12.283	12.299		12.278	12.296
	B3PW91		12.070	12.070	12.371	12.095	12.042	12.310	12.201	12.144	11.964	12.221	12.241	12.003	12.152		12.216	12.218		12.209	12.214
	mPW1PW91		12.101	12.101	12.398	12.109	12.051	12.316	12.205	12.144	11.967	12.217	12.242	12.013	12.147		12.221	12.214		12.212	12.211
	M06-2X		12.356	12.356	12.608	12.284	12.227	12.469	12.408	12.349	12.152	12.413	12.446	12.165	12.385		12.355	12.441		12.348	12.437
	PBEPBE	9.406	11.640	11.640	11.959	11.726	11.681	12.023	11.877	11.829	11.626	11.960	11.961	11.664	11.869		11.954	11.963		11.949	11.959
	PBEPBEultrafine		11.640			11.726	11.681	12.023	11.877		11.626	11.960	11.961	11.664	11.869		11.954	11.963		11.949	11.959
	PBE1PBE		12.040	12.040	12.341	12.051	12.051	12.258	12.144	12.081	11.909	12.158	12.185	11.953	12.089		12.164	12.158		12.156	12.155
	HSEh1PBE		12.036	12.036	12.338	12.050	11.992	12.262	12.147	12.085	11.909	12.163	12.192	11.951	12.095		12.165	12.164		12.158	12.160
	TPSSh		11.908	11.908	12.206	11.955	11.910	12.197	12.067	12.018	11.839	12.109	12.128	11.875	12.039	12.085	12.107	12.113	12.113	12.100	12.110
	wB97X-D		12.147	12.147	12.451	12.163	12.112	12.370	12.257	12.201	12.025	12.269	12.280	12.066	12.187	12.225	12.268	12.248	12.244	12.258	12.243
	B97D3	9.629	11.802	11.802	12.087	11.857	11.815	12.127	11.989	11.946	11.754	12.058	12.062	11.794	11.974	12.022	12.054	12.057	12.054	12.046	12.054
		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		12.195	12.195	12.790	12.111	12.188	12.465	12.149	12.224	12.156	12.457	12.360	12.099	12.392	12.502	12.409	12.508	12.545	12.402	12.508
	MP2=FULL		12.195	12.195	12.790	12.108	12.189	12.466	12.152	12.225	12.161	12.460	12.362	12.102	12.401	12.510	12.410	12.517	12.551	12.402	12.512
	MP3					12.210		12.557					12.451	12.220	12.477					15.751	12.573
	MP3=FULL		12.304	12.304	12.849	12.208	12.321	12.557	12.257	12.339	12.280		12.454	12.223	12.487		12.496	12.583			12.577
	MP4		12.160			12.107				12.227			12.361	12.105	12.392		12.431	12.517		15.793
	MP4=FULL		12.160			12.104				12.229				12.108	12.403		12.432	12.527		16.585
	B2PLYP		11.998	11.998	12.340	12.080	12.065	12.362	12.174	12.154	12.002	12.305	12.283	12.007	12.225		12.283	12.320		12.277	12.318
	B2PLYP=FULL		11.998	11.998	12.340	12.079	12.065	12.362	12.175	12.154	12.004	12.306	12.284	12.008	12.229		12.283	12.322		12.277	12.319
	B2PLYP=FULLultrafine		11.998	11.998	12.340	12.079	12.065	12.362	12.175	12.154	12.004		12.284	12.008	12.229		12.283	12.322		12.277	12.319
Configuration interaction	CID		12.273	12.273	12.734	12.168			12.193											15.413	12.423
	CISD				12.607	12.128			12.155
		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				12.421	12.127	12.203	12.457	12.167	12.226	12.172		12.351	12.102	12.377		12.398	12.484		15.598
	QCISD(T)					12.114			12.141				12.342	12.091	12.358		12.405	12.478		15.747
	QCISD(T)=FULL					12.112		12.463						12.094	12.369	12.478	12.406	12.488	12.518	16.538
Coupled Cluster	CCD		12.316	12.316	12.859	12.223	12.324	12.565	12.267	12.342	12.277		12.458	12.224	12.476		12.498	12.573		15.701	12.573
	CCSD					12.146			12.195		12.196		12.378	12.106	12.401	12.500	12.392	12.504		15.629
	CCSD=FULL					12.145					12.203		12.381	12.112	12.415		12.397	12.517		16.418
	CCSD(T)					12.112	12.205	12.468	12.143	12.219	12.168		12.352	12.099	12.378	12.486	12.413	12.497	12.527	15.754
	CCSD(T)=FULL					12.110							12.354	12.103	12.390		12.415	12.508	12.534	16.546
		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		11.911		11.907					11.699
density functional	BLYP									11.925
	B1B95									12.119
	B3LYP	12.499	12.211	12.546	12.284	12.524	12.518			12.262
	B3LYPultrafine									12.262
	B3PW91									12.188
	mPW1PW91									12.185
	M06-2X									12.392
	PBEPBE									11.919
	PBEPBEultrafine									11.919
	PBE1PBE									12.129
	HSEh1PBE									12.136
	TPSSh									12.080
	wB97X-D	12.548	12.241	12.582	12.295	12.593	12.588			12.226
	B97D3									12.020
Moller Plesset perturbation	MP2	13.115	12.212	13.069	12.268		13.183			12.439
	MP2=FULL									12.444
	B2PLYP									12.272
	B2PLYP=FULL									12.274

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.