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

Calculated Electron Affininty for NS (Mononitrogen monosulfide)

Experimental Electron Affinity is 1.194 ± 0.011 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
semi-empirical PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -5.952 0.994 0.645 1.249 0.783 0.783 1.131 0.972 0.972 0.665 -1.103 0.602 0.789 0.895 1.126 1.035 1.012
ROHF   1.817 0.970   0.995 0.995 1.296 1.164       0.823 0.914        
density functional LSDA -3.945 4.569 0.924 1.776 1.257 1.257 1.879 1.521 1.521 1.203   1.091 1.483   1.912    
SVWN   -0.171     -0.003   0.850                    
BLYP   0.695 0.279   0.610 0.610 1.291   0.909 0.551   0.427          
B1B95 -4.054 3.952 0.574 1.451 0.871 0.813 1.322 1.021 1.021 0.737   0.664 0.999   1.410    
B3LYP -4.034 1.161 0.667 1.560 0.951 0.951 1.522 1.203 1.203 0.873 0.046 0.779 1.109 1.249 1.545 1.472 1.449
B3LYPultrafine         0.951                        
B3PW91     0.804 1.652 1.038 1.038 1.515 1.233 1.233 0.956   0.893 1.162        
mPW1PW91 -5.187 1.381 0.833 1.695 1.083 1.083 1.554 1.274 1.248 0.970   0.939 1.192        
M06-2X         -0.346                        
PBEPBE   0.904 0.481 1.298 0.775 0.775 1.381 1.024 1.024 0.717   0.614 0.954        
HSEh1PBE         -0.471                        
Moller Plesset perturbation MP2FC   1.123 0.520 1.541 0.785 0.785 1.295 0.962 0.962 0.977 0.075 0.752 1.197   1.648 1.613  
MP2FU   1.124     0.773 0.773     0.956     0.096 1.167   1.635 1.574  
MP3         0.848                        
MP4         0.720               0.185        
B2PLYP         -0.687   0.095                    
Configuration interaction CID         0.823     1.001                  
CISD         0.694                        
Quadratic configuration interaction QCISD   0.447     0.409 0.409   0.610       0.633 0.877        
Coupled Cluster CCD         0.811     0.994       0.820          
CCSD         0.414                        
CCSD(T)                         0.793        
CCSD(T)=FULL         -0.655               1.301        
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 1.364 0.926 1.398 0.965 1.201 1.132
density functional B3LYP 1.831 1.235 1.838 1.255 1.622 1.486
Moller Plesset perturbation MP2FC 1.695 1.115 1.774 1.157 1.485 1.408
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.