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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 AM1  
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 -2.783 -2.783 -2.649 -2.719 -2.719 -2.423 -2.627 -2.630 -2.281 -3.014 -2.622 -2.494 -2.443 -2.409 -2.403 -2.404 -2.494
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
SVWN   1.451     1.318   1.480       0.601              
BLYP -1.136 0.668 0.668 0.575 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 0.208 0.456 0.471 0.083 0.083 0.610 0.440 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 0.074 0.363 0.380 -0.036 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     12.351   -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       0.258       0.265     0.444    
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
Moller Plesset perturbation MP2   0.838 1.077 0.801 0.489 0.493 0.942 0.532 0.532 0.862 -0.570 0.547 0.666 0.785 0.737 0.836   0.666
MP2=FULL   0.842 0.833 0.493 0.496 0.500 0.613 0.550 0.546 0.575   0.551 0.682 0.808   0.861    
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 -0.508     -0.819                    
Coupled Cluster CCD   -0.675 -0.675 -0.711 -0.718 -0.718 -0.458 -0.687 -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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 -2.531 -2.515
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 0.590 0.599
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.