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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 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) 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 0.336 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   0.217 0.230          
B1B95 -11.324 0.268 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         0.180                          
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         0.332                          
TPSSh             0.400                      
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                    
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  

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 MP2 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.