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XVII.C.1.

Calculated Ionization Energy for Mg2 (Magnesium diatomic)

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 2.455
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 0.337 1.176 1.179 1.072 1.039 1.039 1.076 5.444   1.074 5.684              
density functional LSDA 0.764 5.303 6.735 6.813 6.785 6.785 6.782 6.774 6.774 6.783   6.808 6.772   6.806     6.772
SVWN   6.774     6.785   6.782                      
BLYP   6.258 6.173 6.276 6.233 6.233 6.231 6.221 6.221 6.231                
B1B95 -0.089 4.892 6.064 6.207 6.158 6.177   6.173 6.173 6.172   6.192 6.150   6.173     6.150
B3LYP   6.382 6.283 6.401 6.356 6.356 6.353 6.344 6.344 6.352 6.448 6.380   6.346   6.347 6.346  
B3LYPultrafine         6.356                          
B3PW91   6.219 6.160 6.258 6.224 6.224 6.222 6.206 6.206 6.218                
mPW1PW91 1.450 6.153 6.121 6.215 6.155 6.155 6.153 6.138 6.163 6.174     6.166         6.166
M06-2X         6.232                          
PBEPBE   6.248 6.204 6.267 6.233 6.233 6.231 6.216 6.216 6.232   6.253 6.218         6.218
HSEh1PBE         6.195                          
Moller Plesset perturbation MP2FC   1.729 5.997 1.636 1.935 1.935 6.098 6.105 6.105 2.157 6.063 6.096 6.135 6.154 6.104 6.144 6.159 6.135
MP2FU   1.733     6.102 6.102 1.979 6.134 6.134         6.215        
MP3         6.303                          
MP4         2.345               6.340          
B2PLYP         6.234   6.232                      
Configuration interaction CID               6.282                    
Quadratic configuration interaction QCISD   1.904     2.062   6.300 6.300       6.304 6.277         6.277
Coupled Cluster CCD         2.101     6.390       6.393            
CCSD         2.054                          
CCSD(T)                       6.299 6.283   6.298 6.287   6.283
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           5.990
Moller Plesset perturbation MP2FC     6.135 6.121 6.197  
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.