National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for LiO (lithium oxide)

Experimental Ionization Energy is 8.44 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 AM1  
PM3  
PM6  
composite G2 8.115
G3 8.118
G3B3 8.426
G4 8.469
CBS-Q 8.190

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 3.592 5.924 5.924 6.269 6.398 6.398 6.597 6.476 6.479 6.142 6.449 6.381 6.590 6.629 6.611 6.632 6.639 6.590
ROHF   5.964 5.964 6.320 6.456 6.456 6.655 6.543 6.543     6.438 6.652 6.689 6.666 6.691 6.698  
density functional LSDA 7.909 8.956 8.956 9.241 9.364 9.364 9.631 9.517 9.517 9.487   9.352 9.658   9.642 9.719   9.658
SVWN   8.956     9.364   9.631       9.512              
BLYP 6.583 8.153 8.153 8.406 8.510 8.510 8.436 8.630 8.630 8.625   8.505 8.781          
B1B95 -3.768 -2.160   8.019           8.252   -2.000 8.377          
B3LYP 6.334 8.065 8.065 8.352 8.472 8.472 8.724 8.592 8.596 8.302 8.597 8.467 8.741 8.796 8.729 8.802 8.814 8.741
B3LYPultrafine         8.476                     8.802    
B3PW91 6.107 7.636 7.636 7.857 7.975 7.975 8.191 8.129 8.438 8.118   8.308 8.560          
mPW1PW91 5.988 7.556 7.868 8.129 7.877 7.877 8.094 8.033 8.362 8.351   8.236 8.483         8.483
M06-2X     -4.074   8.266                          
PBEPBE 6.533 8.153 8.153 8.392 8.495 8.495 8.739 8.609 8.609 8.603   8.490 8.751         8.751
PBE1PBE         8.230                          
HSEh1PBE   7.851     8.237   8.469           8.478          
TPSSh         8.195   8.416     8.291     8.429          
wB97X-D     7.759   8.201       8.293       8.411     8.460    
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
Moller Plesset perturbation MP2 4.268 6.763 6.763 7.464 7.822 7.490 7.756 7.886 7.886 7.861 7.876 7.742 8.291 8.464 8.201 8.426   8.291
MP2=FULL 4.269 6.769 7.014 7.473 7.838 7.514 7.838 7.646 7.911 8.177   7.750 8.334 8.522   8.496    
ROMP2 4.658 8.517 8.517 8.932 10.648 10.648 10.954 11.171 11.171 11.901   10.727 12.399   11.376      
MP3         7.672                          
MP3=FULL         7.686   7.993                      
MP4   7.040     7.739       7.822       8.237          
B2PLYP         8.175               8.504          
Configuration interaction CID   6.853 6.853 7.311 7.572     7.620                    
CISD   6.923 6.923 7.355 7.252     7.651                    
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
Quadratic configuration interaction QCISD   7.002 7.011 7.452 7.708 7.712 7.979 7.763 7.768 8.035   7.642 8.135         8.135
QCISD(T)         7.403             7.670 8.217   8.129 8.358    
Coupled Cluster CCD   6.905 6.905 7.378 7.662 7.662 7.927 7.707 7.712 7.994   7.582 8.093   8.020 8.216    
CCSD         7.350                          
CCSD(T)                       7.663 8.210 8.385 8.120 8.350   8.210
CCSD(T)=FULL         7.742                 8.452        
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

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 6.122 6.228 6.512 6.596 6.308 6.311
density functional B3LYP 8.050 8.134 8.349 8.436 8.422 8.417
Moller Plesset perturbation MP2 7.362 7.679 7.757 8.046 7.566 7.577
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.