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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 PM3  
PM6  
composite G3 6.886
G3B3 6.892
G4 6.921
CBS-Q 6.922

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 5.714 5.737 5.743 5.732
density functional LSDA 4.060 7.549 7.549 7.684 7.688 7.689 7.690 7.730 7.726 7.725 7.699 7.660 7.702   7.682 7.713    
SVWN   7.543     7.688 7.689 7.690 7.730 7.726 7.725   7.660 7.702   7.682 7.713    
BLYP 3.580 7.098 7.105 7.146 7.155 7.156 7.157 7.186 7.184 7.193 7.158 7.126 7.172          
B1B95                   6.897 6.822 6.678            
B3LYP 3.577 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 7.201 7.234 7.254 7.224
B3LYPultrafine         7.218             7.189 7.225   7.202 7.235    
B3PW91 3.329 6.836 6.849 6.947 6.964 6.965 6.965 6.979 6.975 6.993 6.941 6.929 6.960          
mPW1PW91 3.210 6.786 6.822 6.891 6.894 6.895 6.895 6.900 6.913 6.940 6.879 6.871 6.900   6.882 6.907   6.900
M06-2X   6.821 6.840 6.907 6.929 6.929 6.932 6.959 6.950 6.955 6.902 6.881 6.934   6.899 6.931    
PBEPBE 3.382 6.919 6.928 7.003 7.016 7.016 7.017 7.041 7.037 7.048 7.005 6.983 7.023   7.000 7.032   7.023
PBEPBEultrafine         7.017             6.984 7.024   7.001 7.033    
PBE1PBE 3.171 6.801 6.801 6.882 6.900 6.900 6.900 6.913 6.909 6.929 6.878 6.866 6.895   6.877 6.903    
HSEh1PBE 3.187 6.793 6.806 6.886 6.904 6.904 6.905 6.919 6.916 6.933 6.886 6.871 6.902   6.882 6.909    
TPSSh             7.064                      
Moller Plesset perturbation MP2 1.794 6.513 6.130 5.506 5.992 6.295 6.154 6.068 6.489 6.349 5.882 6.398 6.489 6.154 6.364 6.412 6.848 6.516
MP2=FULL 1.876 5.990 6.065 6.084 6.178 6.310 6.312 6.222 6.401 6.436 6.284 6.325 6.512   6.424 6.585    
MP3=FULL         6.305   6.441                      
MP4   6.165     6.342       6.561   6.438 6.525 6.699   6.642 6.727    
MP4=FULL   6.167     6.359       6.607     6.532 6.742   6.674 6.810    
B2PLYP         6.622                          
Configuration interaction CID   6.185 6.250 6.271 6.357     6.392                    
CISD     6.294 6.318 6.397     6.428                    
Quadratic configuration interaction QCISD   6.233   6.318 6.397 6.508 6.510 6.428 6.597 6.617 6.481 6.562 6.730   6.674 6.757   6.730
QCISD(T)         6.397           6.481 6.562 6.730   6.674 6.757    
Coupled Cluster CCD   6.185 6.250 6.271 6.357 6.479 6.481 6.392 6.576 6.596 6.453 6.539 6.719   6.662 6.747    
CCSD         6.397           6.481 6.562 6.730 6.765 6.674 6.757 6.775  
CCSD=FULL         6.415           6.502 6.569 6.770 6.852 6.704 6.834 7.426  
CCSD(T)         6.397           6.481 6.562 6.730 6.765 6.674 6.757 6.775 6.730
CCSD(T)=FULL                     6.506 6.570 6.774 6.860 6.706 6.840 7.451  

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 5.681
density functional B3LYP 6.870 6.891 6.920 6.945 6.867 7.188
Moller Plesset perturbation MP2           5.445
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.