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XVII.C.1.

Calculated Ionization Energy for NS (Mononitrogen monosulfide)

Experimental Ionization Energy is 8.87 ± 0.01 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 8.877

Ionization Energies 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 9.183 10.557 9.219 10.719 9.110 9.110 9.151 9.064 9.064 8.997 9.190 9.128 9.071 9.041 9.213 9.102 9.053
density functional LSDA 7.060 5.636 9.281 9.819 9.365 9.365 9.487 9.369 9.369 9.357   9.345 9.445   9.515    
SVWN   9.647     9.365   9.487                    
BLYP   9.033 8.667   8.764 8.764 8.910   8.777 8.753   8.725          
B1B95 6.879 5.482 8.860 9.473 8.827 8.886 8.980 8.875 8.875 8.865   8.873 8.864   8.940    
B3LYP 6.930 9.451 9.001 9.626 9.064 9.064 9.179 9.061 9.061 9.043 9.159 9.038 9.117 9.135 9.201 9.169 9.157
B3LYPultrafine         9.064                        
B3PW91     9.076 9.658 9.097 9.097 9.181 9.086 9.086 9.076   9.094 9.137        
mPW1PW91 8.357 9.538 9.091 9.697 9.084 9.084 9.170 9.078 9.104 9.088   9.078 9.123        
M06-2X         8.941                        
PBEPBE   9.181 8.815 9.342 8.883 8.883 9.003 8.888 8.888 8.878   8.861 8.950        
PBE1PBE         9.071                        
HSEh1PBE         9.069                        
TPSSh             9.127                    
Moller Plesset perturbation MP2   6.425 6.875 6.510 7.751 7.130 7.232 7.157 7.157 7.536 7.230 7.177 8.190 7.716 7.421 7.669 7.754
MP2=FULL   6.414     7.743 7.127     7.157     7.823 8.181 7.730      
MP3         7.946                        
MP3=FULL         8.289   8.380                    
MP4         7.344               7.805        
B2PLYP         8.554               8.743        
Configuration interaction CID         8.031     8.041                  
CISD         8.185                        
Quadratic configuration interaction QCISD   8.614     8.318 8.319   8.312       8.107 8.740        
Coupled Cluster CCD         7.821     7.840       7.834          
CCSD         8.309                        
CCSD(T)                         8.621        
CCSD(T)=FULL         7.893                        

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.863 9.265 10.739 9.187 10.795 10.589
density functional B3LYP 9.841 9.241 9.711 9.164 9.739 9.618
Moller Plesset perturbation MP2 6.682 7.275 6.554 7.209 6.682 6.543
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.