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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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 PF (phosphorus monofluoride)

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

composite	G4	0.785
	CBS-Q	0.728

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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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVTZ
hartree fock	HF	-9.842	-0.785	-1.090	-0.288	-0.826	-0.826	-0.259	-0.388	-0.388	-0.872		-0.504	-0.800	-0.687	-0.520	-0.189	-0.318	-0.340	-0.316
density functional	LSDA	-6.258	3.049	0.225	1.012	0.627	0.627	1.465	1.227	1.227	0.614			0.567	0.959		1.503
	BLYP		-0.262	-0.482	0.297	-0.068	-0.068	0.863	0.558	0.558	-0.081			-0.137	0.270
	B1B95	-6.438		-0.350	0.392	0.015	-0.029	0.683	0.460	0.460	-0.058			-0.052	0.242		0.779
	B3LYP	-6.535	0.019	-0.230	0.557	0.140	0.141	0.947	0.707	0.707	0.114		0.624	0.097	0.424	0.630	0.987	0.907	0.887
	B3LYPultrafine					0.140												0.906
	B3PW91		0.081	-0.176	0.573	0.151	0.151	0.850	0.648	0.648	0.122			0.131	0.397
	mPW1PW91	-8.448	0.093	-0.201	0.551	0.146	0.146	0.833	0.630	0.603	0.085			0.129	0.374
	M06-2X			-0.190		0.169						0.762
	PBEPBE		-0.111	-0.340	0.411	0.036	0.036	0.868	0.590	0.590	0.020			-0.015	0.322
	PBE1PBE					0.089
	HSEh1PBE		1.510			0.139		0.846							0.374
	TPSSh					0.098		0.804			0.070				0.345
	wB97X-D			-0.127		0.189		0.892		0.677			0.603	0.892	0.414			0.830
	B97D3		-0.120			-0.007		0.814		0.538		0.718	0.471		0.278			0.780		0.811
		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		-0.720	-0.885	-0.154	-0.472	-0.471	0.289	0.006	0.006	-0.181		-0.013	-0.412	0.077	0.394	0.552	0.616	0.663
	MP2=FULL		-0.718			-0.475	-0.475	0.285	0.010	0.010				-0.412		0.392
	MP3					-0.417
	MP3=FULL					-0.424		0.299
	MP4					-0.450									0.228
	B2PLYP					-0.116									0.243
	B2PLYP=FULLultrafine					-0.118								-0.122	0.241			0.742
Configuration interaction	CID					-0.500			-0.052
	CISD					-0.521
		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		-0.686			-0.461	-0.461	0.298	0.017	0.017				-0.385	0.130
	QCISD(T)					-0.456
Coupled Cluster	CCD					-0.422			0.046					-0.348
	CCSD					-0.453
	CCSD(T)													-0.387	0.160		0.621	0.707
		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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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	0.081	-0.503	0.068	-0.471	-0.280	-0.298			-0.628
density functional	B3LYP	0.976	0.529	0.972	0.556	0.593	0.563			0.504
	PBEPBE									0.407
Moller Plesset perturbation	MP2	0.219	-0.010	0.271	0.062	-0.183	-0.153			0.164

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.