National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AlO (Aluminum monoxide)

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 AM1  
PM3  
PM6  
composite G2 9.804
G3 9.923
G4 9.952
CBS-Q 9.759

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 6.050 10.334 10.394 10.544 10.494 10.494 10.595 10.533 10.533 10.487   10.578 10.514 10.593 10.554 10.554 10.616 10.576 10.555
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 10.336 10.349 10.334 10.354 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 9.972 10.267 10.093 10.093 10.227 10.103 10.103 10.068     10.130 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       10.100     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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 8.855 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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           9.638          
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 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         10.709 10.646 10.637 10.592 10.823 10.631
density functional B3LYP         10.535 10.354 10.471 10.318 10.539 10.434
Moller Plesset perturbation MP2         9.310 8.990   8.969 9.164 9.068
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.