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XVII.C.1.

Calculated Ionization Energy for HCS (Thioformyl radical)

Experimental Ionization Energy is 7.412 ± 0.005 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 7.502
G3 7.613
G3B3 7.642
G4 7.653
CBS-Q 7.627

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 5.570 8.125 7.532 8.178 7.509 7.504 7.545 7.499 7.489 7.395 7.520 7.533 7.471 7.581 7.486
ROHF   7.791 7.271 7.820 7.254 7.248 7.288 7.252       7.276 7.191    
density functional LSDA 5.665 8.328 8.079 8.318 8.120 8.121 8.222 8.197 8.186 8.074   8.192 8.207 8.287  
BLYP 5.205 7.746 7.493 7.757 7.549 7.548 7.675 7.639 7.629 7.499     7.634    
B1B95 5.362 4.438 7.625 7.955 7.654 7.652 7.732 7.709 7.698     7.715 7.688    
B3LYP 5.468 8.038 7.743 8.049 7.785 7.783 7.883 7.850 7.840 7.724 7.864 7.839 7.842 7.937  
B3LYPultrafine         7.785                    
B3PW91 5.548 8.123 7.826 8.097 7.836 7.834 7.904 7.879 7.868 7.773   7.901 7.868    
mPW1PW91 5.549 8.135 7.826 8.114 7.838 7.836 7.908 7.884 7.873 7.774   7.901 7.869    
PBEPBE 5.322 7.906 7.652 7.894 7.692 7.690 7.792 7.763 7.752 7.644   7.750 7.757    
PBE1PBE         7.807                    
TPSSh             7.858                
Moller Plesset perturbation MP2 2.612 6.323 6.397 6.304 6.539 6.572 6.666 6.667 6.695 6.816 6.711 6.773   6.958 7.022
MP2=FULL 2.600 6.316 6.388 6.296 6.531 6.564 6.658 6.665 6.691 6.806   6.767 6.952    
MP3         0.383                    
MP3=FULL         6.860   6.978                
MP4   6.427     6.595                    
B2PLYP                         7.589    
Configuration interaction CID   7.025 6.856 7.041 6.944     7.041              
CISD   7.181 6.945 7.208 7.009     7.098              
Quadratic configuration interaction QCISD   7.226 7.010 7.253 7.090 7.119 7.206 7.187 7.212 7.368   7.320 7.513    
QCISD(T)         7.033             7.261 7.485    
Coupled Cluster CCD   6.846 6.733 6.856 6.843 6.876 6.960 6.956 6.983 7.130   7.076 7.279    
CCSD         7.093                    
CCSD(T)                       7.238 7.463    
CCSD(T)=FULL         6.997                    

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 8.311 7.643 8.290 7.569 8.229 8.170
density functional B3LYP 8.225 7.962 8.199 7.918 8.120 8.070
Moller Plesset perturbation MP2 6.423 6.703 6.398 6.698 6.349 6.296
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.