return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for NS (Mononitrogen monosulfide)

18 06 04 13 53
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
composite G2 1.214
G3 1.294
G3B3 1.137
G4 1.105
CBS-Q 1.282

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -3.512 0.994 0.645 1.249 0.783 0.783 1.131 0.972 0.972 0.665   0.947 0.602 0.789 0.895 1.126 1.373 1.012 -0.882
ROHF   2.019 1.188 2.318 1.313 1.313 1.661 1.492 1.492     1.518 1.154 1.334 1.429 1.705 1.589 1.548  
density functional LSDA -3.945 4.569 0.924 1.776 1.257 1.257 1.879 1.521 1.521 1.203   1.661 1.091 1.483   1.912 1.862    
BLYP -4.511 0.695 0.279 1.127 -0.699 0.610 1.291 0.909 0.909 0.551   1.015 0.427 0.823          
B1B95 -4.009   0.609 1.493 0.840 0.840 1.337 1.043 1.043 0.762   1.136 0.692 0.959   1.363 1.287    
B3LYP -4.034 1.161 0.667 1.560 0.951 0.951 1.522 1.203 1.203 0.873   1.297 0.779 1.109 1.249 1.545 1.472 1.449  
B3LYPultrafine         0.951               0.780 1.109   1.545 1.472    
B3PW91 -3.927 1.305 0.804 1.652 1.038 1.038 1.515 1.233 1.233 0.956   1.330 0.893 1.162          
mPW1PW91 -5.187 1.354 0.833 1.695 1.057 1.057 1.529 1.248 1.248 0.970   1.336 0.913 1.167   1.559 1.477    
M06-2X -3.955 1.319 -0.761 1.686 0.965 0.965 1.441 1.201 1.201 0.855   1.292 0.777 1.116   1.428 1.415    
PBEPBE -4.365 0.904 0.481 1.298 0.775 0.775 1.381 1.024 1.024 0.717   1.128 0.614 0.954   1.413 1.359    
PBEPBEultrafine         0.775               0.614 0.954   1.413 1.359    
PBE1PBE -3.964   0.787 1.659 1.020 1.020 1.502 1.217 1.217 0.937   1.305 0.872 1.133   1.529 1.454    
HSEh1PBE -3.967 -0.434 0.779 1.652 1.016 1.016   1.218 1.218 0.933   1.309 0.867 -0.223   1.532 1.454    
TPSSh         -0.488   0.208     -0.520       -0.235          
wB97X-D     -0.749   -0.379   0.299   -0.165     0.031 -0.202 -0.142     0.303    
B97D3   -0.653     -0.582   0.236   -0.303   0.226 -0.098   -0.280     0.273    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.123 0.520 1.541 -1.067 0.785 1.295 -0.825 0.962 0.396   1.133 0.752 1.197 0.810 1.648 0.993 1.017  
MP2=FULL   1.124 0.516 1.541 0.773 0.773 1.285 0.391 0.956 0.386   0.485 0.744 1.167 0.810 0.959 0.983 1.017  
ROMP2     -0.261 0.516 0.063 0.063 0.580 0.260 0.260 0.285   0.390 -0.003 0.492   0.864      
MP3         0.848                            
MP3=FULL         -0.879   -0.187                        
MP4   1.055     0.720       0.329     0.429 0.049 0.583   0.974 1.012    
MP4=FULL   1.055     0.123       0.323       0.042 0.569   0.967 0.998    
B2PLYP         -0.687                            
Configuration interaction CID   1.109     0.823     1.001                      
CISD         0.694     0.750                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.447 0.029 0.895 0.406 0.407 0.942 0.610 0.607 0.663   0.744 0.333 0.865   1.244 1.273    
QCISD(T)         0.286             0.608 0.185 0.743   1.152 1.198    
Coupled Cluster CCD   1.095     0.451 0.451 0.936 0.994 0.675 0.685   0.768 0.378 0.880   1.224 1.252    
CCSD         0.418             0.754 0.344 0.870 1.091 1.244 1.274 1.287  
CCSD=FULL         0.411             0.752 0.339 0.856 1.090 1.236 1.255 1.284  
CCSD(T)         0.311             0.611 0.188 0.793 0.997 1.148 1.196 1.219  
CCSD(T)=FULL         0.581             0.607 0.502 1.301 0.993 1.530 1.779 1.213  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1.364 0.926 1.398 0.965 1.201 1.132     -1.139
density functional B3LYP 1.831 1.235 1.838 1.255   1.486     -0.026
PBEPBE                 -0.151
Moller Plesset perturbation MP2 1.695 1.115 1.774 1.157 1.485 1.408     -0.269
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.