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
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IX	Feedback
X	Older CCCBDB versions
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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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CF₃ (Trifluoromethyl radical)

Experimental Electron Affinity is 1.869 ± 0.096 eV
Please note! These calculated electron affinity 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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Electron Affinities in eV

Methods with predefined basis sets

semi-empirical	PM3
composite	G2	1.904
	G3	1.866
	G3MP2	1.856
	G4	1.847
	CBS-Q	1.842

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Electron Affinities 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	-4.445	0.143	0.143	0.924	-0.289	-0.289	0.502	0.046	0.046	-0.469		0.337	-0.042	0.027	0.500	0.288	0.279
	ROHF		0.196	0.196		-0.228	-0.228	0.562	0.107					0.020	0.090
density functional	LSDA	-4.275	0.677	0.677	1.738	0.929	0.930	2.358	1.586	1.586	0.947			1.193	1.750	2.341
	BLYP	-4.518	0.225	0.225	1.299	0.484	0.484	2.001	1.121	1.121	0.503			0.741	1.303
	B1B95	-4.130	0.538	0.538	1.469	0.698	0.551	1.726	1.068	1.068	0.511			0.807	1.328	1.889
	B3LYP	-4.074	0.563	0.563	1.558	0.666	0.666	1.972	1.232	1.232	0.639		1.724		1.363	1.957	1.826
	B3LYPultrafine					0.666											1.826
	B3PW91	-4.078	0.609	0.609	1.546	0.611	0.611	1.763	1.131	1.131	0.558			0.866	1.213
	mPW1PW91	-4.063	0.647	0.596	1.514	0.604	0.604	1.747	1.103	1.060	0.494			0.860	1.176	1.696
	M06-2X			0.864		0.772						1.689
	PBEPBE	-4.534	0.299	0.299	1.321	0.456	0.456	1.867	1.043	1.043	0.455			0.726	1.193	1.866	1.730
	PBEPBEultrafine					0.456
	PBE1PBE					0.497
	HSEh1PBE		0.523			0.506									1.106
	TPSSh					0.607		1.797							1.218
	wB97X-D			0.699		0.679		1.812		1.191			1.564	1.812	1.244		1.623
	B97D3		0.545			0.586		1.880		1.137		1.699	1.594		1.240		1.722	1.720
		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	-4.894	0.165	0.165	1.292	0.500	0.500	1.714	0.806	0.806	0.508		1.359	0.617	1.165	1.793
	MP2=FULL	-4.895	0.166			0.484	0.484	1.702	0.801	0.801				0.611		1.783
	MP3					0.564		0.564
	MP3=FULL					0.546		1.624
	MP4					0.589									1.254
	B2PLYP					0.565		1.835		1.034					1.234		1.730
	B2PLYP=FULL		0.417			0.560		1.831
	B2PLYP=FULLultrafine					0.561								0.779	1.222		1.718
Configuration interaction	CID					0.326
	CISD					0.311
		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		0.248			0.552	0.552	1.715	0.847	0.847
Coupled Cluster	CCD					0.590
	CCSD					0.561
	CCSD(T)					0.581
		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

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Electron Affinities 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	1.642	0.358	1.573	0.341	1.503	1.499			0.159
density functional	B3LYP	2.563	1.531	2.565	1.576	2.352	2.338			1.590
	PBEPBE									1.441
Moller Plesset perturbation	MP2	2.381	1.360	2.371	1.403	2.203	2.206			1.386

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.