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XVII.C.1.

Calculated Ionization Energy for NaO (sodium monoxide)

Experimental Ionization Energy is 7.41 eV
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 G4 9.710
CBS-Q 7.236

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 4.545 4.835 5.138 5.324 5.265 5.546 5.293 5.058 5.204 5.095 5.235 5.286   5.302 5.583 5.235
density functional LSDA 7.693 8.077 8.300 8.418 8.418 8.793 8.565 8.565 8.615 8.460 8.732   8.773     8.732
SVWN 7.488     8.418   8.483                    
BLYP 7.075 7.271 7.449 7.551 7.551 7.931 7.675 7.671 7.732              
B1B95                   7.171            
B3LYP 6.881 7.113 7.323 7.442 7.442 7.814 7.550 7.547 7.355 7.217   7.804   7.821    
B3LYPultrafine       7.443                        
B3PW91 6.679 6.907 7.144 7.265 7.265 7.602 7.363 7.360 7.178              
mPW1PW91 6.593 6.862 6.698 7.167 7.167 7.504 7.256 7.281 7.366   7.159         7.159
M06-2X       6.931                        
PBEPBE 7.062 7.256 7.439 7.538 7.538 7.893 7.649 7.645 7.710 7.261 7.466         7.466
PBE1PBE       7.215                        
HSEh1PBE       6.871                        
TPSSh           7.172                    
Moller Plesset perturbation MP2 5.634 5.949 6.336 6.417 6.417 7.107 6.704 6.457 6.895 6.470 6.964   7.199 7.376   6.964
MP2=FULL 5.638 5.959 6.339 6.714 6.714 7.138 6.734 6.486                
MP3       6.262                        
MP3=FULL       6.634   7.017                    
MP4 5.717     6.625             7.183          
B2PLYP       6.793             7.488          
Configuration interaction CID 5.455 5.781 6.174 6.437     6.425                  
CISD 5.553 5.864 6.229 6.194     6.463                  
Quadratic configuration interaction QCISD 5.676 5.977 6.345 6.597 6.597 6.989 6.593 6.593   6.557 7.028         7.028
QCISD(T)       6.332                        
Coupled Cluster CCD 5.506 5.834 6.240 6.528 6.528 6.914 6.518     6.475            
CCSD       6.289                        
CCSD(T)                   6.576 7.106   7.120     7.106

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 5.182 5.251 5.299 5.387 5.227 5.282
density functional B3LYP 7.123 7.192 7.204 7.293 7.267 7.480
Moller Plesset perturbation MP2 6.417 6.712 6.580 6.866 6.505 6.559
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.