return to home page

XVII.C.1.

Calculated Ionization Energy for AlN (Aluminum nitride)

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 PM6  
composite G3 9.545
G4 9.536
CBS-Q 9.252

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
hartree fock HF 4.628 8.128 9.860 8.350 8.335 8.335 8.424 9.927 9.927 9.943 8.383 8.406 8.347 10.004 9.884 8.368 10.010
ROHF         9.811                        
density functional LSDA 5.746 8.322 9.930 10.153 10.032 10.032 10.135 10.056 10.056 10.004   9.692 10.062   10.132    
SVWN   9.969     9.727   10.135                    
BLYP 4.702 8.568 8.665 8.660 8.716 8.716 8.846 8.770 8.770 8.748   8.682 8.801        
B1B95 5.907 7.859 9.289 9.528 9.362 9.409 9.505 9.409 9.409 9.375   9.427 9.364        
B3LYP 5.987 9.483 9.441 9.664 9.550 9.550 9.658 9.562 9.562 9.523 9.617 9.563 9.574   9.663 9.608 9.601
B3PW91 6.020 9.440 9.391 9.637 9.512 9.512 9.604 9.516 9.516 9.480   9.531 9.520        
mPW1PW91 5.974 9.403 9.801 9.605 9.862 9.862 9.954 9.866 9.866 9.442   9.867 9.866        
M06-2X         9.370                        
PBEPBE 4.820 8.694 8.791 8.783 8.827 8.827 8.941 8.868 8.868 8.852   8.793 8.891        
PBE1PBE         9.469                        
TPSSh             9.510                    
Moller Plesset perturbation MP2 5.296 8.818 9.197 9.109 9.068 9.068 9.199 9.273 9.273 9.311 9.153 9.144 9.254   9.489    
MP2=FULL 5.278 8.828 9.193 9.116 9.094 9.094 9.225 9.271 9.271 9.305   9.153 9.284        
MP3=FULL         9.243   9.375                    
MP4   9.008     9.296       9.162       9.480        
B2PLYP         9.474               9.531        
Configuration interaction CID   8.895 9.343 9.196 9.123     9.552                  
CISD   8.771 9.134 9.040 9.083     9.403                  
Quadratic configuration interaction QCISD   8.737 8.872 8.993 9.149 9.149 9.276 9.177 9.177 9.298   9.207 9.328        
QCISD(T)         9.121             9.178 9.316        
Coupled Cluster CCD   8.962 9.258 9.276 9.266 9.266 9.400 9.474 9.474 9.551   9.354 9.431        
CCSD         9.156                        
CCSD(T)                       9.194 9.326   9.254 9.384  
CCSD(T)=FULL         9.144                        

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 8.509 8.428 8.398 8.367 8.514 8.492
density functional B3LYP 9.688 9.540 9.587 9.464 9.727 9.670
Moller Plesset perturbation MP2 9.220 9.223 9.214 9.193 9.658 9.513
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.