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

Calculated Electron Affininty for SO (Sulfur monoxide)

Experimental Electron Affinity is 1.125 ± 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
semi-empirical AM1  
PM3  
PM6  
composite G2 1.236
G3 1.218
G3B3 1.139
G4 1.197
CBS-Q 1.240

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 -5.063 0.774 -0.099 1.219 -0.084 -0.084 0.322 0.144 0.144 -0.337 0.137 -0.170 -0.149 -0.038 0.354 0.155 0.114
density functional LSDA -5.132 0.471 0.471 1.473 0.956 0.956 1.746 1.315 1.315 0.904   0.827 1.283   1.798 1.735  
SVWN   0.812         1.746                    
BLYP -5.696 0.143 -0.188 0.792 0.279 0.279 1.137 0.670 0.670 0.211   0.135 0.588        
B1B95 -5.174 3.291 0.009 0.979 0.416 0.350 0.992 0.617 0.617 0.268   0.246 0.610 0.701 1.040 0.943 0.918
B3LYP -5.231 0.558 0.147 1.165 0.547 0.547 1.278 0.880 0.880 0.454 1.005 0.420 0.786 0.959 1.322 1.228 1.204
B3LYPultrafine         0.547                     1.229  
B3PW91 -5.158 0.646 0.221 1.203 0.569 0.569 1.202 0.843 0.843 0.472   0.472 0.765        
mPW1PW91 -5.128 0.698 0.220 1.216 0.578 0.578 1.200 0.845 0.819 0.446   0.482 0.753        
M06-2X         0.608                        
PBEPBE -5.589 0.303 -0.044 0.916 0.383 0.383 1.159 0.719 0.719 0.314   0.262 0.644        
PBE1PBE         0.512                        
HSEh1PBE         0.512                        
TPSSh         0.505   1.147                    
Moller Plesset perturbation MP2 -6.687 -0.444 -0.820 -0.019 -0.333 -0.333 0.446 -0.084 -0.084 0.021 0.168 -0.384 0.346 0.694 0.768 0.915 0.983
MP2=FULL -6.694 -0.445 -0.822 -0.020 -0.334 -0.334 0.445 -0.081 -0.081 0.018   -0.384 0.343 0.697     0.984
MP3         -0.080                        
MP3=FULL         -0.086   0.592                    
MP4   -0.277     -0.207       0.025       0.409        
B2PLYP         0.251                        
Configuration interaction CID   0.071 -0.442 0.573 -0.106     0.127                  
CISD   0.084 -0.411 0.646 -0.077     0.150                  
Quadratic configuration interaction QCISD   0.047 -0.359 0.715 0.053 0.053 0.725 0.292 0.292 0.258   0.000 0.529        
QCISD(T)         -0.010             -0.082 0.509   1.016 1.059  
Coupled Cluster CCD   -0.021 -0.493 0.486 -0.091 -0.091 0.593 0.155 0.155 0.202   -0.133 0.495   0.901 0.987  
CCSD         0.046                        
CCSD(T)                       -0.076 0.515   1.016 1.060  
CCSD(T)=FULL         -0.011                        

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 1.347 0.102 1.345 0.111 1.120 0.996
density functional B3LYP 1.481 0.872 1.485 0.892 1.247 1.138
Moller Plesset perturbation MP2 0.254 0.072 0.276 0.132 0.009 -0.093
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.