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

Calculated Electron Affininty for Ne (Neon atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -9.021
G2MP2 -9.180
G2 -9.203
G3 -7.332
G3B3 -7.329
G3MP2 -9.035
G4 -4.386

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 -70.987 -70.987 -46.266 -46.264 -46.264 -7.852 -37.476 -37.476 -17.778 -21.402 -44.646 -29.313 -21.701 -7.727 -6.536 -5.689
density functional LSDA -67.466 -67.466 -42.955 -42.959 -42.959 -6.308 -34.505 -34.505 -15.921   -41.381 -26.604   -6.196 -5.144  
BLYP -68.003 -68.003 -43.565 -43.550 -43.550 -6.842 -35.114 -35.114 -16.416   -41.987 -27.185        
B1B95 -68.344 -68.344 -43.953 -43.942 -43.942 -7.126 -35.392 -35.392 -16.648   -42.375 -27.471   -6.977 -5.881  
B3LYP -68.239 -68.239 -43.771 -43.759 -43.759 -6.833 -35.269 -35.268 -16.423 -19.751 -42.187 -27.318 -19.985 -6.721 -5.647 -4.897
B3LYPultrafine       -43.759                     -5.647  
B3PW91 -68.174 -68.174 -43.764 -43.753 -43.753 -6.937 -35.230 -35.229 -16.478   -42.186 -27.315        
mPW1PW91 -68.306 -68.329 -43.916 -43.887 -43.887 -6.975 -35.345 -35.362 -16.555   -42.317 -27.420   -6.878 -5.794  
PBEPBE -68.030 -68.030 -43.627 -43.613 -43.613 -6.866 -35.093 -35.093 -16.467   -42.050 -27.172   -6.752 -5.682  
PBE1PBE       -44.043                        
TPSSh       -44.008   -7.110           -27.485        
Moller Plesset perturbation MP2 -71.816 -71.816 -46.872 -46.307 -46.307 -7.458 -37.551 -37.551 -17.317 -20.914 -45.080 -29.140 -21.400 -7.328 -6.127 -5.318
MP2=FULL -71.821 -71.821 -46.874 -46.309 -46.309 -7.459 -37.547 -37.547 -17.320   -45.084 -29.135 -21.395 -7.328 -6.130 -5.321
MP3       -46.092   -46.488                    
MP3=FULL       -46.093   -7.487                    
MP4 -71.731     -46.132       -37.511       -29.112     -5.929  
Configuration interaction CID -71.704 -71.704 -46.737 -46.097     -37.483                  
CISD -71.703 -71.703 -46.745 -46.106     -37.486                  
Quadratic configuration interaction QCISD -71.731 -71.731 -46.774 -46.109 -46.109 -7.459 -37.494 -37.494 -17.321   -44.950 -29.100   -7.334 -6.128  
QCISD(T)       -46.112             -44.959 -29.103        
Coupled Cluster CCD -71.731 -71.731 -46.764 -46.098 -46.098 -7.481 -37.490 -37.490 -17.324   -44.945 -29.097   -7.353 -6.146  
CCSD       -46.104             -44.947 -29.098        
CCSD(T)       -46.111             -44.958 -29.102 -21.359 -7.318 -6.088 -5.265
CCSD(T)=FULL       -46.112             -44.961 -29.097 -21.354 -7.319 -6.091 -5.268

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 -28.568   -27.378   -33.304 -33.303
density functional B3LYP -26.315   -25.601   -31.044 -31.048
Moller Plesset perturbation MP2 -28.854   -27.373   -33.708 -33.709
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.