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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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Na₂ (Sodium diatomic)

Experimental Electron Affinity is 0.43 ± 0.015 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

composite	G2	0.453
	G3	0.490
	G3B3	0.495
	G4	0.601
	CBS-Q	0.633

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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	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	-13.375	0.384	0.402	0.367	0.382	0.382	0.442	0.425	0.425	0.389	0.447	0.355	0.427	0.440	0.458	0.453	0.460	0.460	0.440	0.454	0.460
density functional	LSDA		0.934	0.444	0.828	0.825	0.825	0.870	0.842	0.842	0.793			0.845	0.840	0.851	0.864	0.854		0.840
	BLYP	-12.275	0.303	0.014	0.289	0.289	0.289	0.369	0.315	0.315	0.268	0.347	0.285	0.310	0.316		0.363	0.353			0.414	0.404
	B1B95	-12.505	0.260	0.260	0.295	0.301	0.301	0.361	0.328	0.328	0.295	0.345	0.311	0.325	0.339	0.350	0.361	0.360		0.339	0.364	0.363
	B3LYP	-12.232	0.428	0.181	0.416	0.417	0.417	0.480	0.441	0.441	0.400	0.461	0.417	0.438	0.443	0.460	0.475	0.469	0.465	0.443	0.479	0.472
	B3LYPultrafine		0.428			0.417	0.417	0.480	0.441		0.400	0.461	0.417	0.438	0.443		0.475	0.469			0.479	0.472
	B3PW91	-12.276	0.543	0.539	0.515	0.513	0.513	0.553	0.534	0.534	0.501	0.539	0.517	0.537	0.539		0.554	0.550			0.554	0.551
	mPW1PW91	-12.351	0.534	0.529	0.503	0.502	0.502	0.547	0.528	0.528	0.492	0.534	0.511	0.528	0.533		0.549	0.546		0.533	0.549	0.547
	M06-2X	-12.659	0.273	0.134	0.384	0.410	0.410	0.468	0.426	0.426	0.405	0.449	0.397	0.401	0.408		0.451	0.441			0.454	0.447
	PBEPBE	-12.318	0.515	0.288	0.477	0.475	0.475	0.530	0.495	0.495	0.454	0.509	0.479	0.500	0.499	0.507	0.528	0.519	0.512	0.499	0.541	0.529
	PBEPBEultrafine		0.514			0.475	0.475	0.530	0.495		0.454	0.509	0.479	0.500	0.499		0.528	0.519			0.541	0.529
	PBE1PBE	-12.440	0.367	0.367	0.487	0.486	0.486	0.533	0.512	0.512	0.473	0.520	0.495	0.513	0.517		0.534	0.532			0.534	0.532
	HSEh1PBE	-12.359	0.515	0.354	0.482	0.481	0.481	0.531	0.509	0.509	0.469	0.518	0.490	0.509	0.514		0.533	0.529			0.534	0.530
	TPSSh	-12.442	0.545	0.541	0.499	0.496	0.496	0.533	0.513	0.513	0.490	0.520	0.499	0.522	0.523	0.526	0.536	0.534	0.529		0.536	0.535
	wB97X-D	-12.325	0.368	0.375	0.334	0.341	0.341	0.384	0.361	0.361	0.335	0.371	0.352	-0.226	0.374	0.387	0.391	0.388	0.386		0.392	0.388
	B97D3	-12.249	0.471	0.484	0.491	0.509	0.509	0.554	0.510	0.510	0.508	0.537	0.500	0.514	0.512	0.546	0.553	0.551	0.547			0.568
		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	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-13.477	0.263	0.246	0.238	0.216	0.216	0.285	0.275	0.275	0.204	0.281	0.282	0.261	0.263	0.274	0.295	0.282	0.277	0.263	0.295	0.282
	MP2=FULL	-13.534	0.262	0.242	0.235	0.208	0.208	0.276	0.258	0.258	0.149	0.241	0.277	0.258	0.222	0.168	0.287	0.232			0.286	0.239
	MP3					0.198		0.270				0.273	0.286	0.238	0.255
	MP3=FULL					0.192		0.263
	MP4		0.265			0.212				0.280		0.291	0.307	0.251	0.273		0.292	0.293
	MP4=FULL		0.264			0.207				0.269		0.266		0.250	0.240		0.287	0.252
	B2PLYP	-12.745	0.299	0.144	0.282	0.281	0.281	0.354	0.322	0.322	0.275	0.348	0.305	0.316	0.329		0.361	0.357			0.361	0.358
	B2PLYP=FULL	-12.755	0.299	0.117	0.281	0.280	0.280	0.354	0.320	0.320	0.261	0.343	0.305	0.317	0.319		0.360	0.344			0.360	0.348
	B2PLYP=FULLultrafine	-12.755	0.299	0.117	0.281	0.280	0.280	0.354	0.320	0.320	0.261	0.343	0.305	0.317	0.320		0.360	0.344			0.360	0.348
Configuration interaction	CID		0.285	0.251	0.261	0.224			0.286			0.285		0.253	0.269						0.289	0.286
	CISD			0.382	0.381	0.355									0.406
		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	cc-pV(T+d)Z	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		0.413	0.391	0.389	0.364	0.364	0.431	0.424	0.424	0.355	0.430	0.422	0.398	0.417		0.433	0.434		0.417	0.434	0.435
	QCISD(T)					0.373			0.434			0.448	0.426	0.410	0.434		0.450	0.453			0.451	0.454
	QCISD(T)=FULL					0.370		0.440				0.430		0.412	0.402	0.358	0.446	0.413	0.158		0.447	0.421
Coupled Cluster	CCD		0.285	0.251	0.261	0.224	0.224	0.291	0.286	0.286	0.208	0.285	0.320	0.253	0.269		0.288	0.286			0.289	0.286
	CCSD					0.358	0.358	0.426	0.418	0.418	0.348	0.424	0.419	0.391	0.410	0.424	0.427	0.428	0.428		0.428	0.429
	CCSD=FULL					0.355					0.307	0.409	0.417	0.392	0.378	0.329	0.423	0.388			0.423	0.396
	CCSD(T)					0.369	0.369	0.440	0.430	0.430	0.364	0.443	0.424	0.405	0.428	0.444	0.445	0.448	0.448	0.428	0.446	0.449
	CCSD(T)=FULL					0.366						0.424	0.422	0.407	0.396	0.351	0.441	0.407	0.152		0.442	0.415
		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	cc-pV(T+d)Z	daug-cc-pVDZ	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	0.447	0.510	0.447	0.461	0.383	0.367			0.416
density functional	BLYP									0.287
	B1B95									0.312
	B3LYP	0.405	0.445	0.468	0.465	0.351	0.416			0.420
	B3LYPultrafine									0.420
	B3PW91									0.521
	mPW1PW91									0.515
	M06-2X									0.407
	PBEPBE									0.479
	PBEPBEultrafine									0.479
	PBE1PBE									0.498
	HSEh1PBE									0.493
	TPSSh									0.504
	wB97X-D	0.391	0.467	0.448	0.452	0.331	0.334			0.356
	B97D3									0.503
Moller Plesset perturbation	MP2	0.278	0.305	0.344	0.311	0.210	0.238			0.256
	MP2=FULL									0.223
	B2PLYP									0.305
	B2PLYP=FULL									0.302
	B2PLYP=FULLultrafine									0.302
Configuration interaction	CID									0.258
	CISD									0.389
Quadratic configuration interaction	QCISD									0.399
	QCISD(T)									0.413
	QCISD(T)=FULL									0.403
Coupled Cluster	CCD									0.258
	CCSD									0.394
	CCSD=FULL									0.386
	CCSD(T)									0.409
	CCSD(T)=FULL									0.398

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.