return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 10.201 10.304 10.054 10.079 10.428 10.274 10.232
density functional LSDA 8.069 7.159 10.725 11.442 10.836 10.836 11.006 10.887 10.887 10.759       10.848 10.900   11.039 10.956  
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   10.402 11.241 10.393 10.459 10.596 10.497 10.497 10.360       10.485 10.401 10.471   10.455 10.492
B3LYP 7.924 10.886 10.415 11.202 10.499 10.500 10.663 10.536 10.536 10.405   10.639 10.524 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     10.468   10.480                            
PBEPBE 7.604 10.605 10.211 10.906 10.308 10.308 10.480 10.357 10.357 10.237     10.362 10.319 10.360        
PBE1PBE         10.525                            
HSEh1PBE   9.507     10.518   10.582               10.465        
TPSSh         10.457   10.591     10.370         10.482        
wB97X-D     10.452   10.484   10.611   10.514     10.582   10.611 10.478     10.523  
B97D3   10.727     10.371   10.519   10.424   10.443       10.403     10.462  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 9.991 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           9.927        
B2PLYP         10.170                   10.285        
Configuration interaction CID   10.124 9.806 10.506 9.960     9.951                      
CISD     9.768 10.515 9.943     9.936                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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                            
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.