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Calculated Electron Affininty for SCN (thiocyanato radical)

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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 2.392 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                              
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    
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        
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) 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                    
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) 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
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.