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

Calculated Electron Affininty for Ar (Argon atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -3.973
G2MP2 -3.989
G2 -3.996
G3 -3.183
G3B3 -3.181
G3MP2 -3.145
G4 -2.084
CBS-Q -3.145

Electron Affinities in eV
Methods with standard basis sets
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
hartree fock HF -19.375 -18.408 -16.533 -15.970 -15.970 -3.308 -13.398 -13.398 -11.149 -15.272 -21.142 -14.738 -10.418 -4.331 -3.893 -3.225
density functional LSDA -12.332 -15.913 -14.093 -13.596 -13.596 -2.102 -11.188 -11.188 -9.220   -18.191 -12.408   -2.943 -2.577  
BLYP -17.674 -16.714 -14.870 -14.367 -14.367 -2.689 -11.806 -11.806 -9.929   -18.892 -13.043        
B1B95 -13.633 -16.800 -15.038 -14.532 -14.510 -2.848 -11.974 -11.974 -10.083   -19.169 -13.236   -3.773 -3.385  
B3LYP -17.693 -16.742 -14.897 -14.388 -14.388 -2.631 -11.880 -11.880 -9.914 -13.620 -19.044 -13.127 -9.122 -3.511 -3.131 -2.565
B3LYPultrafine       -14.388                     -3.130  
B3PW91 -17.595 -16.631 -14.854 -14.330 -14.330 -2.694 -11.848 -11.848 -9.893   -19.009 -13.088        
mPW1PW91 -17.665 -16.721 -14.944 -14.398 -14.398 -2.714 -11.915 -11.934 -9.972   -19.111 -13.160   -3.616 -3.245  
PBEPBE -17.538 -16.558 -14.780 -14.256 -14.256 -2.650 -11.700 -11.700 -9.870   -18.826 -12.934   -3.524 -2.797  
PBE1PBE       -14.470                        
TPSSh       -14.637   -2.865           -13.222        
Moller Plesset perturbation MP2 -19.466 -17.761 -16.569 -15.381 -15.381 -3.078 -13.263 -13.263 -10.360 -15.118 -21.054 -14.342 -10.014 -3.848 -3.375 -2.774
MP2=FULL -19.470 -17.748 -16.570 -15.370 -15.370 -3.075 -13.266 -13.266 -10.352   -21.061 -14.338 -10.008 -3.846 -3.370 -2.770
MP3       -15.401   -15.456                    
MP3=FULL       -15.396   -3.091                    
MP4 -19.480     -15.396       -13.248       -14.323     -3.177  
Configuration interaction CID -19.472 -17.848 -16.569 -15.457     -13.262                  
CISD -19.474 -17.845 -16.571 -15.456     -13.260                  
Quadratic configuration interaction QCISD -19.479 -17.795 -16.573 -15.408 -15.408 -3.089 -13.249 -13.248 -10.455   -20.994 -14.341   -3.874 -3.414  
QCISD(T)       -15.394             -20.991 -14.319        
Coupled Cluster CCD -19.476 -17.798 -16.570 -15.410 -15.410 -3.094 -13.251 -13.251 -10.461   -20.997 -14.347   -3.883 -3.423  
CCSD       -15.408             -20.994 -14.341        
CCSD(T)       -15.395             -20.991 -14.319 -9.993 -3.848 -3.364 -2.761
CCSD(T)=FULL       -15.389             -21.036 -14.319 -9.991 -3.847 -3.361 -2.758

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 -15.423   -12.719   -25.316 -1.492
density functional B3LYP -13.661   -11.159   -23.100 -14.897
Moller Plesset perturbation MP2 -15.509   -12.708   -25.477 -16.569
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.