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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 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 PM3  
PM6  
composite G2 -0.490
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 -13.610 -3.262 -3.182 -2.862 -3.272 -3.269   -2.984 -2.982 -3.028 -2.940 -2.993 -3.110 -2.838 -2.984 -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   1.313 1.297   1.233
SVWN   1.532         1.647       1.081              
BLYP -10.057 0.395 0.430 0.409 -4.810 0.771 0.931 0.420 0.423 0.389   0.423 0.447          
B1B95 -10.611 -0.111 -0.482 -0.527 -0.485 -0.537 -0.270 -0.529 -0.529 -0.504   -0.470 -0.394         -0.394
B3LYP -10.374 -0.182 -0.114 -0.131 -0.145 -0.145 0.090 -0.115 -0.112 0.168 0.167 0.174 -0.037 0.018 0.068 0.055    
B3LYPultrafine         -0.149                     0.055    
B3PW91 -10.503 -0.294 -0.058 -0.254 -0.277 -0.277 0.206 -0.257 0.059 0.002   -0.219 -0.205          
mPW1PW91 -14.366 -0.106 -0.411 -0.072 -0.440 -0.121 0.059 -0.418 -0.133 -0.442   -0.404 -0.386         -0.095
M06-2X     37.608   -0.543                          
PBEPBE -10.084 0.482 0.513 0.469 0.437 0.437   0.456 0.842 0.421   0.786 0.463         0.817
PBE1PBE         -0.118                          
HSEh1PBE   -0.080     -0.413   0.101           -0.031          
TPSSh         0.171   0.310     0.112     0.184          
wB97X-D     -0.584   -0.419       -0.414       -0.297     -0.209    
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 -12.294 -0.513 0.125 -0.047 0.503 0.503 0.750 0.309 0.553 0.848 0.499 0.644 0.934   0.824 0.887   0.934
MP2=FULL -12.198 -0.182 0.169 -0.025 0.549 0.549 1.041 0.628 0.631 0.781   0.501 0.777          
MP3         -0.395                          
MP3=FULL         -0.383   -0.359                      
MP4   0.544     1.108       1.165       1.870          
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 -0.574 -0.579 -0.347 -0.558 -0.561 -0.518   -0.465 -0.487   -0.350      
CCSD(T)                       0.400 0.384   0.480     0.384
CCSD(T)=FULL         0.296                 0.482        
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 -2.977 -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.