return to home page

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

Calculated Electron Affininty for Cl2 (Chlorine diatomic)

Experimental Electron Affinity is 2.5 ± 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 PM3  
PM6  
composite CBS-Q 2.549
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 -0.895 3.247 2.423 3.288 2.404 2.404 2.575 2.652 2.652 2.009 2.361 2.252 2.094 2.526 2.208 2.040
density functional LSDA -0.127 9.871 2.857 3.624 2.907 2.907 3.284 3.442 3.442 2.525   2.696 2.799 3.160    
SVWN   3.570     2.907   3.284                  
BLYP -0.479 3.038 2.520 3.154 2.602 2.602 3.051 3.148 3.148 2.306   2.392 2.564      
B1B95 -0.283 8.766 2.533 3.272 2.543 2.545 2.843 2.955 2.955 2.162   2.373 2.339 2.746    
B3LYP -0.232 3.358 2.745 3.440 2.795 2.796 3.155 3.272 3.272 2.468 2.930 2.604 2.688 3.063 2.869 2.632
B3LYPultrafine         2.797                      
B3PW91 -0.164 3.430 2.752 3.458 2.754 2.754 3.022 3.141 3.141 2.385   2.587 2.560      
mPW1PW91 -0.190 3.463 2.725 3.452 2.753 2.753 3.021 3.120 3.090 2.345   2.589 2.539      
M06-2X         2.621                      
PBEPBE -0.391 3.171 2.557 3.239 2.600 2.600 2.975 3.066 3.066 2.240   2.403 2.453      
HSEh1PBE         2.691                      
Moller Plesset perturbation MP2FC -1.477 2.764 2.097 2.887 2.151 2.151 2.455 2.489 2.489 2.029 2.194 2.052 2.146 2.727 2.431  
MP2FU   2.760     2.147 2.147 2.451 2.473 2.473     2.047 2.107     2.058
MP3         2.139                      
MP4         2.083               2.127      
B2PLYP         2.516   2.852                  
Configuration interaction CID         2.167     2.469                
CISD         2.166                      
Quadratic configuration interaction QCISD   2.656     2.130 2.130 2.443 2.453 2.453     2.025 2.171      
QCISD(T)         2.075                      
Coupled Cluster CCD         2.132     2.451       2.033        
CCSD         2.131                      
CCSD(T)                       1.954 2.132 2.700 2.448  
CCSD(T)=FULL         2.073                      
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 3.322 2.305 3.361 2.357 3.145 2.993
density functional B3LYP 3.546 2.808 3.543 2.813 3.280 3.162
Moller Plesset perturbation MP2FC 2.896 2.137 2.987 2.223 2.563 2.484
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.