National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XXI	Oddities

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

Calculated Electron Affininty for SCN (thiocyanato radical)

Experimental Electron Affinity is 3.537 ± 0.005 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.

original data displayed. press to display differences

differences displayed. press to display original data

Electron Affinities in eV

Methods with predefined basis sets
composite	G2	3.539
	G3	3.530
	G3B3	3.537
	G4	3.532
	CBS-Q	3.528

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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	-3.139	2.121	1.892	2.268	2.147	2.147	2.392	2.309	2.309	2.078			2.054	2.208	2.394	2.337	2.194	2.335
density functional	LSDA	-0.762	0.351	3.524	3.856	3.730	3.730	4.128			3.703			3.652	3.971	4.137
	BLYP	-1.654	2.719	2.587	2.946	2.815	2.815	3.290	3.133	3.133	2.784			2.720	3.060
	B3LYP	-1.436	3.017	2.872	3.228	3.093	3.093	3.489	3.362	3.362	3.055			3.002	3.292	3.496	3.470	3.280
	B3LYPultrafine					3.093											3.470
	B3PW91	-1.318	3.152	3.003	3.309	3.177	3.177	3.490	3.384	3.384	3.129			3.107	3.323
	mPW1PW91	-1.360	3.137	2.984	3.292	3.157	3.157	3.471	3.357	3.357	3.106			3.086	3.291
	M06-2X			3.088								3.591
	PBEPBE	-1.440	2.968	2.832	3.150	3.019	3.019	3.421	3.277	3.277	2.978			2.939	3.209
	HSEh1PBE					3.122
	TPSSh					3.069		3.391			3.013				3.212
	wB97X-D			3.032		3.215		3.531		3.415			3.430	3.531	3.349		3.491
	B97D3		2.922			2.953		3.342		3.203		3.308	3.231		3.134		3.314		3.313
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	-1.950	2.990	3.019	3.385	3.288	3.288	3.648	3.501	3.501	3.614			3.324	3.791	3.983
	MP2=FULL	-1.954	2.991	3.020	3.385	3.284	3.284	3.644	3.500	3.500	3.602			3.324	3.776			3.776
	MP3					2.935
	MP3=FULL					2.928		3.246
	MP4		2.801			3.043				3.271
	B2PLYP														3.301
	B2PLYP=FULLultrafine					3.012								2.958	3.300		3.504
Configuration interaction	CID		2.620	2.509	2.919	2.766			2.946
Configuration interaction	CISD		2.499	2.403	2.763	2.688			2.878
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		2.408	2.322	2.656	2.667	2.667	3.003	2.885
Quadratic configuration interaction	QCISD(T)					2.693
Coupled Cluster	CCD		2.721	2.646	3.059	2.931	2.931	3.253	3.127
Coupled Cluster	CCSD(T)					3.118
		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	cc-pV(T+d)Z	daug-cc-pVTZ

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	2.388	2.233	2.415	2.303	2.301	2.244			2.235
density functional	B3LYP	3.412	3.237	3.416	3.271	3.317	3.272			3.331
density functional	PBEPBE									3.251
Moller Plesset perturbation	MP2	3.630	3.531	3.677	3.564	3.497	3.470			3.843

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.