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XVII.C.1.

Calculated Ionization Energy for SF (Monosulfur monofluoride)

Experimental Ionization Energy is 10.1 ± 0.2 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 PM6  
composite G4 10.176
CBS-Q 10.118

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 6.295 9.628 9.248 9.874 9.156 9.156 9.313 9.287 9.287 9.033 9.301 9.358 9.126 9.113 9.371 9.162 9.126
density functional LSDA 7.155 7.150 10.449 11.024 10.527 10.527 10.799 10.730 10.730 10.457   10.648 10.663   10.823    
SVWN   10.703         10.799                    
BLYP 6.489 9.961 9.730 10.290 9.827 9.827 10.144 10.048 10.048 9.757   9.934 9.971        
B1B95 6.924 7.017 9.982 10.623 9.962 10.015 10.251 10.206 10.206 9.928   10.163 10.021        
B3LYP 6.949 10.325 10.041 10.646 10.093 10.092 10.359 10.282 10.282 10.003 10.338 10.221 10.185 10.195 10.382 10.250 10.221
B3LYPultrafine         10.091                        
B3PW91 7.027 10.349 10.054 10.639 10.069 10.069 10.297 10.247 10.247 9.980   10.219 10.135        
mPW1PW91 7.046 10.312 10.036 10.637 10.018 10.018 10.245 10.197 10.225 9.952   10.167 10.074        
M06-2X         10.125                        
PBEPBE 6.616 10.070 9.826 10.380 9.895 9.895 10.174 10.097 10.097 9.825   10.016 10.004        
PBE1PBE         10.004                        
HSEh1PBE         10.069                        
TPSSh             10.227                    
Moller Plesset perturbation MP2 5.980 9.621 9.437 9.985 9.503 9.503 9.759 9.645 9.645 9.709 9.767 9.724 9.883 10.008 9.967 10.005 10.058
MP2=FULL   9.623     9.498 9.498 9.752 9.649 9.649     9.725 9.881 10.012      
MP3         9.588                        
MP3=FULL         9.579   9.800                    
MP4         9.485               9.949        
B2PLYP         9.832               10.013        
Configuration interaction CID         9.502     9.631                  
CISD         9.461                        
Quadratic configuration interaction QCISD   9.541     9.484 9.484 9.728 9.633 9.633     9.716 9.921        
QCISD(T)         9.489                        
Coupled Cluster CCD         9.571     9.707       9.805          
CCSD         9.517                        
CCSD(T)                       9.721 9.949   9.990 10.078  
CCSD(T)=FULL         9.492                        

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   9.344   9.243 10.144 10.025
density functional B3LYP 10.918 10.299 10.804 10.216 10.896  
Moller Plesset perturbation MP2 10.307 9.769 10.201 9.713 10.269 10.175
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.