return to home page

XVII.C.1.

Calculated Ionization Energy for Li2O (dilithium oxide)

Experimental Ionization Energy is 6 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

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
hartree fock HF 3.404 3.755 3.755 3.852 3.877 3.877 3.997 4.000 4.000 4.021 3.881 3.969 4.074 4.087 4.015 4.080
density functional LSDA 7.306 7.324 7.324 7.276 7.319 7.319 7.387 7.429 7.429 7.401   7.368 7.497   7.438  
SVWN         7.319   7.387                  
BLYP 6.355 6.421 6.421 6.343 6.356 6.356 6.385 6.446 6.446 6.403   6.395 6.492      
B1B95 5.855 5.933 5.933     5.968   6.071 6.047 6.062            
B3LYP 6.132 6.209 6.209 6.167 6.193 6.193 6.248 6.297 6.297 6.275 6.117 6.250 6.361   6.296 6.364
B3PW91 5.914 6.004 6.004 5.989 6.029 6.029 6.091 6.130 6.130 6.116   6.087 6.193      
mPW1PW91 5.786 5.917 5.917 5.898 5.934 5.934 5.998 6.045 6.045 6.025   5.998 6.108      
M06-2X         5.954                      
PBEPBE 6.358 6.427 6.427 6.355 6.369 6.369 6.407 6.467 6.467 6.424   6.414 6.509     6.512
PBE1PBE         5.947                      
HSEh1PBE         5.958                      
TPSSh             6.056                  
Moller Plesset perturbation MP2 5.964 5.813 5.813 5.835 6.089 6.089 6.199 6.154 6.154 6.386 5.854 6.100 6.454   6.353  
MP2=FULL 5.969 5.819 5.819 5.843 6.115 6.115 6.306 6.192 6.192 6.442   6.117 6.516   6.475  
MP3=FULL         5.382   5.632                  
MP4   6.071     5.998               6.334      
Configuration interaction CID   5.061 5.061 5.135 5.300     5.370                
CISD   5.184 5.184 5.231 5.350     5.431                
Quadratic configuration interaction QCISD   5.500 5.500 5.538 5.648 5.648 5.752 5.718 5.718 5.877   5.678 5.915      
QCISD(T)         5.717             5.622 5.760      
Coupled Cluster CCD   5.216 5.216 5.295 5.491 5.491 5.614 5.559 5.559 5.779   5.515 5.818      
CCSD         5.552                      
CCSD(T)         5.696             5.737 6.056     6.122

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 3.899 3.943 4.152 4.113 3.884 3.913
density functional B3LYP 5.896 5.933 6.046 6.054 6.173 6.181
Moller Plesset perturbation MP2 5.869 6.135 6.033 6.260 5.883 5.906
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.