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Calculated Ionization Energy for BeO (beryllium oxide)

20 09 09 14 00
Experimental Ionization Energy is 10.1 ± 0.4 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
composite G3 9.779
G3B3 9.831
G4 9.925
CBS-Q 9.904

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 6.077 7.447 7.447 7.691 7.565 7.565 7.724 7.719 7.719 7.542   7.681 7.630 7.636 7.660 7.684 7.668 7.676 7.636 7.667
density functional LSDA 9.667 10.841 10.841 10.989 10.845 10.845 11.016 11.016 11.016 10.850     10.900 10.977   11.003 11.012   10.977  
BLYP 8.702 9.925 9.925 10.029 9.885 9.885 10.068 10.054 10.054 9.881     9.954 10.015            
B1B95 8.471 9.627 9.627 9.807 9.564 9.637 9.804 9.804 9.804 9.633     9.708 9.660   9.706     9.625  
B3LYP 8.557 9.768 9.768 9.911 9.764 9.764 9.944 9.934 9.934 9.757   9.943 9.830 9.887 9.920 9.922 9.928 9.940 9.887  
B3LYPultrafine         9.764               9.830 9.888   9.922 9.928      
B3PW91 8.510 9.687 9.687 9.849 9.684 9.684 9.841 9.838 9.838 9.670                    
mPW1PW91 8.390 9.561 9.583 9.743 9.558 9.558 9.723 9.716 9.736 9.562     9.650 9.665         9.665  
M06-2X     9.597   9.604                              
PBEPBE 8.805 10.002 10.002 10.113 9.953 9.953 10.120 10.107 10.107 9.942   10.127 10.023 10.054   10.103 10.091   10.054  
PBEPBEultrafine         9.953               10.023 10.054   10.103 10.091      
PBE1PBE         9.573                              
HSEh1PBE   9.580     9.570                 9.661            
TPSSh         9.611   9.768     9.595       9.689            
wB97X-D     9.441   9.491   9.657   9.630     9.649 9.657 9.572     9.607      
B97D3   9.854     9.821   9.972   9.963   9.967 9.979   9.902     9.933      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 8.400 9.689 9.689 9.871 9.849 9.849 10.035 9.966 9.966 9.985   9.957 9.875 10.109 10.219 10.086 10.205 10.275 10.109  
MP2=FULL 8.402 9.694 9.694 9.876 9.869 9.869 10.056 9.987 9.987 10.036     9.889 10.140 10.265   10.255      
MP3         9.120                              
MP3=FULL         9.144   9.321                          
MP4   10.519     9.963       10.060         10.134            
B2PLYP         9.759                              
Configuration interaction CID   8.845 8.845 9.072 9.047     9.154                        
CISD   8.967 8.967 9.169 9.113     9.223                        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.789 9.789 9.913 9.657 9.657 9.777 9.707 9.706 9.663   9.647 9.693 9.700   9.768 9.757   9.700  
QCISD(T)         9.422               9.464 9.782   9.665 9.857      
Coupled Cluster CCD   9.025 9.025 9.256 9.248 9.248 9.428 9.356 9.356 9.367   9.311 9.259 9.453   9.449 9.535      
CCSD         9.333                              
CCSD=FULL         9.354             9.402 9.373 9.556 9.659 9.566 9.655 9.705    
CCSD(T)         9.529               9.564 9.764   9.723 9.842   9.764  
CCSD(T)=FULL         9.548             9.614 9.578 9.797 9.906 9.764 9.899 9.954    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 7.912 7.709 7.992 7.754 7.776 8.214     7.637
density functional B3LYP 9.904 9.673 9.939 9.705 10.027 10.288     9.891
PBEPBE                 10.064
Moller Plesset perturbation MP2 10.071 9.990 10.179 10.059 10.053 10.213     10.072
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.