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

Calculated Electron Affininty for NaO (sodium monoxide)

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 PM6  
composite G4 1.299

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 -17.077 -3.268 -3.277 -3.162 -3.017 -3.273   -3.216 -2.982 -3.028 -2.940 -2.993 -2.890 -2.838   -2.780 -3.155 -2.890
density functional LSDA   1.599 1.215 1.200 1.179 1.179   1.203 1.203 1.190   1.218 1.233   1.312     1.233
SVWN   1.532         1.647                      
BLYP   0.395 0.430 0.409 0.382 0.382 0.569 0.420 0.423 0.389                
B1B95 -10.611 -0.111 -0.482 -0.527 -0.485 -0.537   -0.529 -0.529 -0.504   -0.470 -0.394         -0.394
B3LYP -10.374 -0.189 -0.121 -0.131 -0.150 -0.150 0.087 -0.115 -0.112 0.168 0.167 0.178   0.018   0.055    
B3LYPultrafine         -0.149                          
B3PW91   -0.294 -0.229 -0.254 -0.277 -0.277 -0.088 -0.257 -0.254 0.002                
mPW1PW91 -14.366 -0.450 -0.411 -0.072 -0.440 -0.440 -0.237 -0.418 -0.443 -0.442     -0.095         -0.095
M06-2X         -0.543                          
PBEPBE   0.482 0.513 0.469 0.437 0.437   0.456 0.460 0.421   0.786 0.817         0.817
PBE1PBE         -0.118                          
HSEh1PBE         -0.089                          
TPSSh             0.310                      
Moller Plesset perturbation MP2   -0.520 0.116 -0.052 0.503 0.503 0.748 0.306 0.553 0.848 0.499 0.644 0.934   0.824 0.887   0.934
MP2=FULL   -0.485 0.169 -0.025 0.288 0.288 0.814 0.384 0.631                  
MP3         -0.395                          
MP3=FULL         -0.383   -0.359                      
MP4   0.544     1.103               1.872          
B2PLYP         0.698               0.731          
Configuration interaction CID   -1.182 -0.897 -0.958 -1.146     -1.161                    
CISD     -0.587   -0.650     -0.942                    
Coupled Cluster CCD   -0.759 -0.420 -0.493 -0.579 -0.579 -0.347 -0.561       -0.465            
CCSD(T)                       0.400 0.384   0.480     0.384

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 -2.977 -3.073 -2.988 -3.101 -3.106 -3.319
density functional B3LYP -0.326 -0.342 -0.253 -0.289 -0.231 -0.158
Moller Plesset perturbation MP2 0.012 0.256 0.397 0.560 0.116 0.093
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.