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Calculated Electron Affininty for HCS (Thioformyl radical)

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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.
Electron Affinities in eV
Methods with predefined basis sets
composite G4 0.944

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF         -0.486           -0.199       -0.082
density functional LSDA -4.290     0.885 0.733   1.131                
BLYP         0.104                    
B3LYP                     0.735        
B3LYPultrafine                           0.922  
M06-2X     0.138                        
PBE1PBE         0.291                    
TPSSh         0.290 0.798     0.284       0.539    
wB97X-D     0.151   0.386 0.908   0.698     0.750 0.908 0.645 0.902  
B97D3   0.377     0.228 0.834   0.593   0.810 0.644   0.531 0.841  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         0.047   0.403       0.565        
MP3=FULL         0.065 0.656                  
B2PLYP                         0.489    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -0.271
density functional B3LYP                 0.672
PBEPBE                 0.579
Moller Plesset perturbation MP2                 0.791
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.