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
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IX	Feedback
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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 AlH (aluminum monohydride)

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	G4	0.203
	CBS-Q	0.095

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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-pVTZ
hartree fock	HF	-10.184		-0.581	-0.445	-0.498	-0.502	-0.283	-0.356	-0.359	-0.460		-0.479	-0.498	-0.406	-0.265	-0.154	-0.151	-0.148		-0.141
density functional	LSDA	-8.468	1.775	0.367	0.483	0.438	0.439	0.705	0.622	0.625	0.457			0.423	0.515		0.805
	BLYP		-0.276	-0.319	-0.193	-0.238	-0.240	0.075	-0.038	-0.038	-0.219			-0.260	-0.166
	B1B95	-8.939		-0.248	-0.127	-0.175	-0.179	0.063	-0.024	-0.024	-0.169			-0.198	-0.127		0.178
	B3LYP	-8.857	-0.107	-0.154	-0.028	-0.080	-0.082	0.188	0.095	0.096	-0.062		-0.054	-0.098	-0.012	0.143	0.304	0.300	0.310
	B3LYPultrafine					-0.080												0.301
	B3PW91		0.058	0.011	0.111	0.065	0.065	0.268	0.205	0.205	0.080			0.053	0.126
	mPW1PW91	-9.101	0.068	0.004	0.107	0.077	0.076	0.275	0.213	0.196	0.075			0.064	0.136
	M06-2X			-0.321		-0.220						0.083
	PBEPBE		0.003	-0.038	0.068	0.029	0.029	0.275	0.189	0.190	0.045			0.011	0.092
	PBE1PBE					0.048
	HSEh1PBE		0.025			0.038		0.251							0.100
	TPSSh					0.058		0.238			0.071				0.107
	wB97X-D			-0.122		-0.075		0.124		0.051			-0.046	0.124	-0.005			0.219
	B97D3		-0.134			-0.121		0.098		0.020		0.136	-0.102		-0.056			0.214			0.399
		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-pVTZ
Moller Plesset perturbation	MP2		-0.585	-0.541	-0.482	-0.448	-0.453	-0.201	-0.281	-0.283	-0.271		-0.414	-0.364	-0.185	-0.010	0.066	0.111	0.127
	MP2=FULL		-0.585			-0.453	-0.458	-0.206	-0.286	-0.288				-0.365		-0.039
	MP3					-0.454
	MP3=FULL					-0.459		-0.209
	MP4		-0.638			-0.457									-0.109
	B2PLYP					-0.278									-0.136
	B2PLYP=FULLultrafine					-0.279								-0.256	-0.138			0.163
Configuration interaction	CID					-0.483			-0.310
	CISD					-0.474
		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-pVTZ
Quadratic configuration interaction	QCISD		-0.654			-0.471	-0.481	-0.228	-0.295	-0.306				-0.346	-0.130
	QCISD(T)					-0.461								-0.332	-0.095
Coupled Cluster	CCD		-0.651			-0.482	-0.491	-0.236	-0.306					-0.369	-0.162
	CCSD					-0.472
	CCSD(T)													-0.333	-0.097					-0.101
		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-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	-0.458	-0.511	-0.343	-0.380	-0.585	-0.735			-0.424
density functional	B3LYP	0.010	-0.041	0.080	0.036	-0.112	-0.309			-0.043
	PBEPBE									0.060
Moller Plesset perturbation	MP2	-0.508	-0.425	-0.372	-0.290	-0.658	-0.806			-0.205

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.