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

Calculated Electron Affininty for LiO (lithium oxide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 -0.483

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 -4.453 -2.791 -2.791 -2.653 -2.343 -2.722 -2.424 -2.630 -2.630 -2.281 -3.014 -2.622 -2.494 -2.443   -2.403 -2.404 -2.494
ROHF   -2.763 -2.763   -2.625 -2.625 -2.326 -2.538                    
density functional LSDA -0.812 1.451 1.451 1.387 1.318 1.318 1.480 1.390 1.390 1.297   1.402 1.398   1.462     1.398
SVWN   1.451     1.318   1.480                      
BLYP   0.668 0.668 0.575 0.504 0.504 0.700 0.596 0.596 0.474                
B1B95 8.108 -0.030 -0.030 -0.068       -0.072 -0.072 -0.148   10.112            
B3LYP -1.493 0.200 0.200 0.149 0.080 0.080 0.269 0.157 0.157 0.361 -0.581 0.171 0.193 0.224   0.261 0.263 0.193
B3LYPultrafine         0.079                          
B3PW91   0.074 0.074 0.037 -0.036 -0.036 0.130 0.025 0.025 0.252                
mPW1PW91 -1.740 -0.067 -0.092 -0.125 -0.176 -0.176 -0.002 -0.111 -0.134 -0.212     -0.110         -0.110
M06-2X         -0.395                          
PBEPBE   0.725 0.725 0.633 0.554 0.554 0.720 0.634 0.634 0.510   0.651 0.609         0.609
PBE1PBE         -0.189                          
HSEh1PBE         -0.171                          
TPSSh             0.181                      
Moller Plesset perturbation MP2   0.829 0.829 0.489 0.489 0.489 0.596 0.532 0.532 0.862 -0.570 0.547 0.666 0.785 0.737 0.837   0.666
MP2=FULL   0.833 0.833 0.493 0.496 0.496 0.609 0.546 0.546       0.682 0.808        
MP3         -1.178                          
MP3=FULL         -1.163   -0.791                      
B2PLYP         0.310               0.417          
Configuration interaction CID   -0.950 -0.950 -0.966 -1.000     -0.974                    
CISD   -0.699 -0.699 -0.724 -0.508     -0.819                    
Coupled Cluster CCD   -0.674 -0.674 -0.711 -0.718 -0.718 -0.458 -0.691       -0.675            
CCSD         -0.224                          
CCSD(T)         0.335             0.137 0.162         0.162

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 -2.530 -2.590 -2.375 -2.464 -2.536 -2.519
density functional B3LYP 0.051 -0.003 0.098 0.033 0.236 0.238
Moller Plesset perturbation MP2 0.584 0.646 0.524 0.570 0.584 0.594
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.