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XVII.C.1.

Calculated Ionization Energy for SO (Sulfur monoxide)

Experimental Ionization Energy is 10.294 ± 0.004 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 AM1  
PM3  
PM6  
composite G2 10.288
G3 10.371
G3B3 10.310
G4 10.306
CBS-Q 10.372

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 6.088 11.094 10.276 11.388 10.252 10.252 10.353 10.256 10.256 10.133 10.354 10.304 10.054 10.079 10.428 10.274 10.232
density functional LSDA 8.069 10.725 10.725 11.442 10.836 10.836 11.006 10.887 10.887 10.759   10.848 10.900   11.039 10.956  
SVWN   11.133         11.006                    
BLYP 7.440 10.431 10.047 10.757 10.170 10.170 10.368 10.226 10.226 10.088   10.164 10.232        
B1B95 7.950 7.120 10.402 11.241 10.393 10.459 10.596 10.497 10.497 10.360   10.485 10.401 10.471   10.523 10.492
B3LYP 7.924 10.886 10.415 11.202 10.500 10.500 10.663 10.536 10.536 10.405 10.639 10.509 10.531 10.541 10.695 10.594 10.565
B3LYPultrafine         10.500                     10.594  
B3PW91 8.036 10.976 10.496 11.255 10.546 10.546 10.677 10.577 10.577 10.457   10.577 10.565        
mPW1PW91 8.075 10.986 10.513 11.298 10.534 10.534 10.668 10.569 10.595 10.472   10.563 10.550        
M06-2X         10.480                        
PBEPBE 7.604 10.605 10.211 10.906 10.308 10.308 10.480 10.357 10.357 10.237   10.319 10.360        
PBE1PBE         10.525                        
HSEh1PBE         10.518                        
TPSSh         10.457   10.591                    
Moller Plesset perturbation MP2 5.112 11.023 9.388 9.847 9.623 9.623 9.779 9.604 9.604 9.855 9.762 9.679 10.681 10.069 9.987 10.079 10.113
MP2=FULL 5.103 11.023 9.382 9.842 9.615 9.615 9.771 9.602 9.602 9.848   9.674 10.652 10.069     10.112
MP3         9.988                        
MP3=FULL         9.979   10.113                    
MP4         9.592       9.566       9.989        
B2PLYP         10.170                        
Configuration interaction CID   10.124 9.806 10.506 9.960     9.951                  
CISD     9.768 10.515 9.943     9.936                  
Quadratic configuration interaction QCISD   10.016 9.609 10.353 9.827 9.827 9.991 9.827 9.827 10.085   9.902 10.220        
QCISD(T)         9.752             9.819 10.154   10.177 10.271  
Coupled Cluster CCD     9.706 10.329 9.883 9.883 10.026 9.873 9.873 10.119   9.959 10.638   10.260 10.344  
CCSD         9.869                        
CCSD(T)                       9.831 10.150   10.185 10.280  
CCSD(T)=FULL         9.756                        

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 11.564 10.427 11.424 10.350 11.554 11.358
density functional B3LYP 11.388 10.672 11.264 10.591 11.345 11.202
Moller Plesset perturbation MP2 9.360 9.829 9.909 9.774 9.363 11.531
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.