return to home page

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

Calculated Electron Affininty for F (Fluorine atom)

Experimental Electron Affinity is 3.4012 eV
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 G1 3.461
G2MP2 3.449
G2 3.477
G3 3.401
G3B3 3.414
G3MP2 3.411
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
hartree fock HF -10.155 -1.983 -1.983 -0.291 -0.394 -0.394 1.277 0.164 0.164 -0.451   -0.252 0.511 1.284 1.195
density functional BLYP -9.351 -1.162 -1.162 0.852 0.847 0.847 3.618 1.707 1.707 0.801   0.968 2.307    
B3LYP -9.010 -0.864 -0.864 1.070 1.049 1.049 3.513 1.837 1.837 1.004 2.918 1.175 2.376 3.561 3.530
B3LYPultrafine         1.049                    
B3PW91 -8.909 -0.717 -0.717 1.140 1.108 1.108 3.385 1.857 1.857 1.061   1.234 2.344    
mPW1PW91 -8.939 -0.746 -0.766 1.067 1.048 1.048 3.286 1.773 1.756 0.981   1.175 2.247    
M06-2X         1.113                    
PBEPBE -9.186 -0.938 -0.938 1.004 0.985 0.985 3.608 1.791 1.791 0.938   1.111 2.353    
Moller Plesset perturbation MP2FC -10.155 -1.225 -1.225 0.860 1.070 1.070 3.402 1.608 1.608 1.211 2.718 1.055 2.395 3.544  
MP2FU   -1.223     1.074 1.074 3.406 1.616 1.616     1.059 2.403    
MP3         0.866                    
MP4   -1.298     0.873                   3.618
B2PLYP             3.362                
Configuration interaction CID         0.794     1.269              
CISD   -1.332     0.785                    
Quadratic configuration interaction QCISD   -1.301   0.730 0.864 0.864 3.068 1.366              
QCISD(T)         0.863                    
Coupled Cluster CCD   -1.303 -1.303 0.737 0.873 0.873 2.978 1.360              
CCSD         0.866                    
CCSD(T)         0.864             0.840 2.123 3.226 3.312
CCSD(T)=FULL                       0.843 2.130 3.228 3.317
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 0.740 0.649 0.791 0.733 0.516 0.518
density functional B3LYP 2.242 2.201 2.341 2.345 2.107 2.102
Moller Plesset perturbation MP2FC 2.151 2.362 2.298 2.507 1.932 1.941
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.