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 G4 2.373
CBS-Q 2.547

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 2.124 2.526 2.208 2.168 2.040
density functional LSDA -0.127 2.855 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 -0.511 2.511 2.513 3.280 2.543 2.543 2.843 2.965 2.965 2.154   2.369 2.339   2.746     2.282
B3LYP -0.232 3.358 2.745 3.440 2.796 2.796 3.155 3.272 3.272 2.468 2.930 2.604 2.688 2.746 3.063 2.869 2.830 2.632
B3LYPultrafine         2.797                     2.870    
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 3.431 2.725 3.452 2.722 2.722 2.990 3.090 3.090 2.345   2.557 2.508   2.901      
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   2.859 2.656   2.393
PBEPBEultrafine         2.602                          
PBE1PBE         2.677                          
HSEh1PBE         2.691                          
TPSSh         2.717   2.993           2.530          
Moller Plesset perturbation MP2 -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 2.293 2.727 2.431 2.414 2.102
MP2=FULL   2.760     2.147 2.147 2.451 2.473 2.473     2.047 2.107 2.270 2.722 2.378   2.058
MP3         2.139                          
MP3=FULL         2.136   2.431                      
MP4         2.083               2.127          
B2PLYP         2.516               2.424          
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         2.127
QCISD(T)         2.075                          
Coupled Cluster CCD         2.132     2.451       2.033           2.129
CCSD         2.131                          
CCSD(T)         2.076             1.954 2.132   2.700 2.448   2.090
CCSD(T)=FULL         2.073             1.950 2.096   2.695 2.398   2.052

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 MP2 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.