National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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
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     3.293                        
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       3.415     3.349   3.491  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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      
Configuration interaction CID   2.620 2.509 2.919 2.766     2.946              
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   2.408 2.322 2.656 2.667 2.667 3.003 2.885              
QCISD(T)         2.693                    
Coupled Cluster CCD   2.721 2.646 3.059 2.931 2.931 3.253 3.127              
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.388 2.233 2.415 2.303 2.301 2.244
density functional B3LYP 3.412 3.237 3.416 3.271 3.317 3.272
Moller Plesset perturbation MP2 3.630 3.531 3.677 3.564 3.497 3.470
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.