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Calculated Electron Affininty for LiO (lithium oxide)

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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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -4.453 -2.461 -2.461 -2.296 -2.340 -2.340 -2.040 -2.292 -2.630 -2.281   -3.014 -2.622 -2.494 -2.443 -2.409 -2.403 -2.404 -2.494 0.370
ROHF   -2.763 -2.763 -2.626 -2.625 -2.625 -2.326 -2.538 -2.538       -2.530 -2.373 -2.316 -2.301 -2.277 -2.277    
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 1.465   1.398  
BLYP -1.136 0.668 0.668 0.574 0.066 0.504 1.034 0.866 0.596 0.474     0.613 0.591            
B1B95 8.108 9.901 -0.004 -0.035 -0.104 -0.104   -0.036 -0.036 -0.114     10.112 -0.012            
B3LYP -1.493 0.464 0.464 0.476 0.410 0.410 0.612 0.444 0.157 0.361   -0.581 0.171 0.193 0.224 0.258 0.261 0.263 0.193  
B3LYPultrafine         0.079                       0.261      
B3PW91 -1.575 0.363 0.363 0.380 0.309 0.309 0.486 0.334 0.025 0.252     0.041 0.043            
mPW1PW91 -1.740 0.221 -0.092 -0.125 0.172 0.172 0.356 0.195 -0.134 -0.212     -0.119 -0.110         -0.110  
M06-2X     0.029   -0.395                              
PBEPBE -1.056 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   -0.053     -0.171   0.006             -0.084            
TPSSh         0.012   0.181     -0.021       0.072            
wB97X-D     0.133   0.073   0.464   0.258     -0.103 0.464 0.265     0.444      
B97D3   0.094     -0.001   0.383   0.160   0.348 -0.224   0.134     0.354      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.086 1.086 0.806 0.489 0.825 0.944 0.532 0.532 0.862   -0.570 0.547 0.666 0.785 0.737 0.837   0.666  
MP2=FULL   1.087 0.833 0.493 0.496 0.823 0.929 0.815 0.546 0.575     0.551 0.682 0.808   0.402      
ROMP2   -5.695 -5.695 -5.464 -6.984 -6.984 -6.744 -7.338 -7.338 -7.973     -7.020 -8.232   -7.137        
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 -0.852     -0.819                        
Coupled Cluster CCD   -0.675 -0.675 -0.711 -0.718 -0.718 -0.458 -0.401 -0.691 -0.546     -0.675 -0.463   -0.341 -0.292      
CCSD         -0.220                              
CCSD(T)         0.335               0.137 0.162 0.239       0.162  
CCSD(T)=FULL         -36.505                   0.262          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -2.530 -2.590 -2.375 -2.464 -2.238 -2.229     0.076
density functional B3LYP 0.051 -0.003 0.097 0.033 0.236 0.238     0.267
PBEPBE                 0.284
Moller Plesset perturbation MP2 0.584 0.646 0.524 0.570 0.848 0.852     0.111
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.