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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 4.040 3.969 4.074 4.087 4.015 4.080 4.087
density functional LSDA 7.306 7.324 7.324 7.276 7.319 7.319 7.387 7.429 7.429 7.401   7.267   7.368 7.497   7.438 7.502  
BLYP 6.355 6.421 6.421 6.343 6.338 6.356 6.385 6.446 6.446 6.403   6.221   6.395 6.492        
B1B95 5.855 5.933 5.933   5.905 5.968   6.071 6.047 6.062   5.832              
B3LYP 6.132 6.209 6.209 6.167 6.193 6.193 6.248 6.297 6.297 6.275   6.117 6.324 6.250 6.361 6.371 6.296 6.364 6.373
B3LYPultrafine         6.194                         6.363  
B3PW91 5.914 6.004 6.004 5.989 6.029 6.029 6.091 6.130 6.130 6.116   5.958   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   5.871   5.998 6.108   6.038 6.107  
M06-2X 5.818     5.892 5.954 5.954 6.036 6.062 6.062 6.064   5.983   6.030 6.146   6.072 6.148  
PBEPBE 6.358 6.427 6.427 6.355 6.369 6.369 6.407 6.467 6.467 6.424   6.246 6.471 6.414 6.509   6.455 6.512  
PBE1PBE 5.836 5.944 5.944 5.918 5.947 5.947 6.011 6.057 6.057 6.038   5.883   6.010 6.116   6.054 6.119  
HSEh1PBE 5.844 5.947 5.947 5.927 5.958 5.958   6.063 6.063 6.048   5.890   6.019 6.120   6.065 6.121  
TPSSh         6.004   6.056     6.075         6.148        
wB97X-D     5.765   5.874   5.956   5.957     5.761   5.956 6.060     6.067  
B97D3   6.221     6.202   6.249   6.284   6.336       6.336     6.336  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 6.354 6.100 6.454 6.564 6.353 6.527 6.597
MP2=FULL 5.969 5.819 5.819 5.843 6.115 6.115 6.306 6.192 6.192 6.442   5.869   6.117 6.516 6.646 6.475 6.627  
MP3         5.355                            
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                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   5.500 5.500 5.538 5.648 5.648 5.752 5.718 5.718 5.877   5.426   5.678 5.915   5.863 5.968  
QCISD(T)         5.717             5.523   5.761 6.076   5.972 6.142  
Coupled Cluster CCD   5.216 5.216 5.295 5.491 5.491 5.614 5.559 5.559 5.779   5.324   5.515 5.818   5.743 5.880  
CCSD         5.552                 5.589 5.861        
CCSD(T)         5.696             5.507   5.737 6.056 6.156 5.952 6.122 6.183
CCSD(T)=FULL         5.723             5.522   5.755 6.124 6.251 6.105 6.236  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.