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Calculated Electron Affininty for NaH (sodium hydride)

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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 G3 0.430
G3B3 0.442
G4 0.402
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) 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 -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 0.336 0.340 0.339 0.239 0.343
density functional BLYP -11.106 0.215 0.212 0.187 0.187 0.184 0.340 0.227 0.224 0.166     0.217 0.230            
B1B95 -11.324   0.209   0.187 0.184   0.202 0.206 0.153     0.205     0.339 0.338      
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 0.470 0.468 0.469 0.367  
B3LYPultrafine         0.323                       0.468      
B3PW91 -11.145 0.399 0.396 0.362 0.359 0.357 0.470 0.403 0.401 0.341     0.395 0.402            
mPW1PW91 -11.212 0.414 0.389 0.350 0.362 0.360 0.477 0.411 0.392 0.327     0.385 0.392         0.392  
M06-2X     0.114   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  
PBE1PBE         0.340                              
HSEh1PBE   0.380     0.332                 0.380            
TPSSh         0.289   0.400     0.278       0.340            
wB97X-D     0.258   0.226   0.345   0.284     0.098 0.345 0.296     0.397      
B97D3   0.190     0.141   0.273   0.185   0.270 0.058   0.189     0.293      
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 -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  
MP2=FULL -12.213 0.148 0.157 0.132 0.139 0.139 0.287 0.211 0.215 0.159     0.208 0.251            
MP3         0.133                              
MP3=FULL         0.139   0.287                          
MP4   0.147     0.133       0.215         0.261            
B2PLYP         0.187                              
Configuration interaction CID   0.144 0.150 0.127 0.131     0.206                        
CISD     0.145 0.121 0.126     0.201                        
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
Quadratic configuration interaction QCISD   0.139   0.121 0.127 0.130 0.278 0.201 0.210 0.145     0.204 0.256         0.256  
QCISD(T)         0.134               0.211 0.264   0.368 0.372      
Coupled Cluster CCD   0.144 0.150 0.127 0.131 0.133 0.281 0.206 0.212 0.144     0.205 0.255   0.361 0.363      
CCSD         0.125                              
CCSD(T)                         0.211 0.264 0.335 0.368 0.372 0.372 0.264  
CCSD(T)=FULL                                   0.217    
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 0.089 0.140 0.336 0.324 -0.006 -0.701     0.204
density functional B3LYP 0.241 0.278 0.436 0.425 0.156 -0.367     0.340
PBEPBE                 0.341
Moller Plesset perturbation MP2 0.078 0.130 0.313 0.304 -0.012 -0.731     0.210
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.