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

Calculated Electron Affininty for NaH (sodium hydride)

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 CBS-Q 0.366
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 -12.082 0.157 0.162 0.145 0.148 0.145 0.290 0.229 0.226 0.147 0.052 0.207 0.239 0.305   0.340 0.339 0.239
density functional SVWN   0.709     0.689   0.803                      
BLYP -11.106 0.215 0.212 0.187 0.187 0.184 0.340 0.227 0.224 0.166                
B1B95 -11.324 0.268 0.209   0.187 0.184   0.208 0.206 0.153   0.205     0.339      
B3LYP -11.049 0.345 0.343 0.325 0.324 0.321 0.455 0.365 0.363 0.305 0.218 0.357 0.367 0.426   0.468 0.469 0.367
B3LYPultrafine         0.323                          
B3PW91 -11.145 0.399 0.396 0.362 0.359 0.357 0.470 0.403 0.401 0.341                
mPW1PW91 -11.212 0.414 0.389 0.350 0.362 0.360 0.477 0.411 0.392 0.327     0.392         0.392
M06-2X         0.180                          
PBEPBE -11.202 0.382 0.377 0.331 0.327 0.325 0.455 0.366 0.364 0.303   0.361 0.365         0.365
HSEh1PBE         0.332                          
Moller Plesset perturbation MP2FC -12.203 0.147 0.152 0.131 0.134 0.135 0.285 0.210 0.214 0.148 0.023 0.207 0.251   0.354 0.360   0.251
MP2FU   0.148     0.139 0.139 0.287 0.211 0.215                  
MP3         0.133                          
MP4   0.147     0.133               0.261          
B2PLYP         0.187   0.326                      
Configuration interaction CID         0.131     0.206                    
CISD         0.126                          
Quadratic configuration interaction QCISD   0.139     0.127 0.130 0.278 0.201 0.210     0.204 0.256         0.256
QCISD(T)         0.134                          
Coupled Cluster CCD   0.144     0.131 0.133 0.281 0.206       0.205            
CCSD         0.125                          
CCSD(T)                       0.211 0.264   0.368 0.372   0.264
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 0.089 0.140 0.336 0.324 -0.006 -0.701
density functional B3LYP 0.241 0.278 0.436 0.425 0.156 -0.367
Moller Plesset perturbation MP2FC 0.078 0.130 0.313 0.304 -0.012 -0.731
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.