return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for ClF (Chlorine monofluoride)

Experimental Electron Affinity is 2.86 ± 0.2 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite CBS-Q 2.458

Electron Affinities 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 cc-pV(T+d)Z
hartree fock HF -1.624 2.677 2.106 3.031 2.100 2.100 2.415 2.685 2.685 1.913 2.298 2.167 2.015 2.430 2.184 1.960
density functional LSDA       2.813 2.086 2.086     2.860              
SVWN   2.112     2.086   3.110                  
BLYP   1.735 1.403 2.415 1.855 1.855 2.917 2.585 2.585 1.688   1.886 2.288      
B1B95   4.740 1.537 2.558 1.885 1.833   2.478 2.478 1.647   1.938        
B3LYP   2.094 1.717 2.723 2.067 2.067 2.968 2.752 2.752   2.771 2.140 2.408 2.950 2.786 2.364
B3LYPultrafine         2.069                      
B3PW91   2.162 1.755 2.747 2.043 2.043   2.673 2.673 1.865   2.151 2.312      
mPW1PW91   2.198 1.747 2.745 2.045 2.045   2.664 2.636 1.837   2.162        
M06-2X         1.785                      
PBEPBE   1.833 1.456 2.490 1.855 1.855   2.543 2.543 1.675   1.925        
PBE1PBE         1.959                      
HSEh1PBE         1.978                      
TPSSh             2.785                  
Moller Plesset perturbation MP2   1.312 0.967       1.979       1.772     2.263 2.117  
MP2=FULL   1.309         1.964                 1.558
MP3=FULL         1.132   1.995                  
MP4         1.037               1.587      
B2PLYP         1.704               2.092      
Quadratic configuration interaction QCISD   1.440         2.162 1.911 1.911     1.499        
QCISD(T)         1.207                      
Coupled Cluster CCSD(T)                       1.400 1.735 2.401 2.262  
CCSD(T)=FULL         1.200                      

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.272 2.252 3.287 2.305 3.004 2.890
density functional B3LYP 3.220 2.500 3.226 2.552 2.977 2.901
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.