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Calculated Ionization Energy for AlO (Aluminum monoxide)

20 09 09 14 00
Experimental Ionization Energy is 9.46 ± 0.06 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 PM3  
composite G4 9.952

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 daug-cc-pVTZ
hartree fock HF 6.050 10.334 10.394 10.544 10.494 10.494 10.595 10.533 10.533 10.487   10.578 10.593 10.554 10.554 10.616 10.576 10.555 10.575
density functional LSDA 6.731 8.671 10.486 10.799 10.623 10.623 10.757 10.651 10.651 10.591     10.684 10.672   10.763      
BLYP 6.057 9.881 9.832 10.124 9.961 9.961 10.109 9.985 9.985 9.939     10.022 10.017          
B1B95 6.307   9.996 10.306 10.055 10.138 10.266 10.149 10.149 10.110     10.207 10.082          
B3LYP 6.390 10.183 10.139 10.443 10.278 10.278 10.421 10.303 10.303 10.260   10.376 10.349 10.334   10.435 10.375 10.363  
B3LYPultrafine         10.278                       10.375    
B3PW91 6.466 10.210 10.168 10.483 10.314 10.314 10.440 10.327 10.327 10.290     10.382 10.352          
mPW1PW91 6.478 10.202 10.189 10.509 10.313 10.313 10.442 10.321 10.346 10.314     10.383 10.350          
M06-2X     10.221   10.367                            
PBEPBE 6.193 10.020     10.093 10.093 10.227 10.103 10.103 10.068     10.158 10.132          
PBE1PBE         10.298                            
HSEh1PBE   10.192     10.294   10.425             10.335          
TPSSh         10.217   10.340     10.188       10.247          
wB97X-D     10.133   10.311   10.442   10.322     10.375 10.442 10.342     10.376    
B97D3   9.972     10.087   10.201   10.086   10.116 10.135   10.100     10.139    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 4.916 8.642 8.580 9.109 8.782 8.782 8.992 8.768 8.768 8.806   8.851 8.935 8.884 8.900 9.046 8.938    
MP2=FULL 4.899 8.645     8.794 8.794 9.001 8.782 8.782       8.937   8.938        
MP3         9.648                            
MP3=FULL         9.307   9.841                        
B2PLYP         9.801                 9.890          
Configuration interaction CID         9.660     9.686                      
CISD         9.662                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.013     9.604 9.604 9.785 9.631 9.631       9.662 9.836          
Coupled Cluster CCD         9.538     9.559                      
CCSD         9.757                            
CCSD(T)                           9.738          
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 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 10.709 10.646 10.637 10.592 10.823 10.631     10.514
density functional B3LYP 10.535 10.354 10.471 10.318 10.539 10.434     10.336
PBEPBE                 10.130
Moller Plesset perturbation MP2 9.310 8.990   8.969 9.164 9.068     8.855
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.