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XVII.C.1.

Calculated Ionization Energy for NaH (sodium hydride)

Please note! These calculated ionizataion 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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite CBS-Q 6.749
Ionization Energies 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 1.579 5.622 5.646 5.711 5.741 5.742 5.743 5.746 5.745 5.771 5.706 5.715 5.732 5.740   5.737 5.743 5.732
density functional SVWN   7.543     7.688   7.690                      
BLYP   7.098 7.105 7.146 7.155 7.156 7.157 7.186 7.184 7.193                
B1B95                       6.680            
B3LYP   7.142 7.152 7.205 7.217 7.218 7.219 7.240 7.238 7.252 7.214 7.189 7.224 7.244   7.234 7.254 7.224
B3LYPultrafine         7.218                          
B3PW91   6.836 6.849 6.947 6.964 6.965 6.965 6.979 6.975 6.993                
mPW1PW91   6.786 6.822 6.891 6.894 6.895 6.895 6.900 6.913 6.940     6.900         6.900
M06-2X         6.929                          
PBEPBE     6.928 7.003 7.016 7.016 7.017 7.041 7.037 7.048   6.983 7.023         7.023
HSEh1PBE         6.904                          
Moller Plesset perturbation MP2FC 1.812 6.514 6.130 5.506 5.992 6.300 6.214     6.517 5.880 6.357 6.516   6.264 6.789   6.516
MP2FU   5.990     6.178 6.310 6.312 6.222 6.401                  
MP4   6.165     6.342               6.699          
B2PLYP         6.622   7.049                      
Configuration interaction CID         6.357     6.392                    
CISD         6.397                          
Quadratic configuration interaction QCISD   6.233     6.397 6.508 6.510 6.428 6.597     6.562 6.730         6.730
QCISD(T)         6.397                          
Coupled Cluster CCD   6.185     6.357 6.479 6.481 6.392       6.538            
CCSD         6.397                          
CCSD(T)                       6.562 6.730   6.674 6.757   6.730
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 5.610 5.644 5.675 5.708 5.613 5.684
density functional B3LYP 6.870 6.891 6.920 6.945 6.867 7.190
Moller Plesset perturbation MP2FC           6.079
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.