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XVII.C.1.

Calculated Ionization Energy for BN (boron 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 AM1  
PM6  
composite G2 11.776
G3 11.904
G3B3 11.915
G4 11.901
CBS-Q 11.821

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 10.607 12.608 12.608 12.687 12.632 12.632 12.731 12.686 12.686 12.604 12.725 12.666 12.694 12.710 12.737 12.714 12.714 12.694
density functional SVWN   12.404     12.418   12.578                      
BLYP 9.859 11.698 11.698 11.729 11.715 11.715 11.905 11.850 11.850 11.706   11.807 11.874         11.874
B1B95 10.313 12.129 12.129 12.157 12.083 12.125 12.262 12.216 12.216 12.101   12.190 12.179   12.242 12.203   12.179
B3LYP 10.402 12.244 12.244 12.043 12.258 12.258 12.419 12.373 12.373 12.244 12.418 12.128 12.390 12.413 12.452 12.416 12.419 12.390
B3LYPultrafine         12.258                     12.416    
B3PW91 10.505 12.341 12.341 12.371 12.343 12.343 12.469 12.426 12.426 12.320   12.398 12.437         12.437
mPW1PW91 10.553 12.382 12.382 12.418 12.385 12.385 12.516 12.466 12.466 12.362   12.441 12.480         12.480
M06-2X         12.460                          
PBEPBE 10.023 11.857 11.857 11.885 11.969 11.969 12.132 12.073 12.073 11.951   12.046 12.093         12.093
PBE1PBE         12.331                          
HSEh1PBE         12.318                          
TPSSh         12.215   12.339           12.312          
Moller Plesset perturbation MP2 9.504 11.659 11.659 11.769 11.898 11.898 12.055 12.036 12.036 11.996 12.080 11.994 12.139 12.201 12.153 12.191 12.219 12.139
MP2=FULL 9.500 11.657 11.657 11.767 11.904 11.904 12.060 12.042 12.042 12.008   11.996 12.153 12.223     12.241 12.153
MP3         12.132                          
MP3=FULL         12.140   12.279                      
MP4   11.300     11.601       11.755       11.891          
B2PLYP         11.914               12.079          
Configuration interaction CID   11.930 11.930 12.022 12.177     12.303                    
CISD   11.616 11.616 11.689 11.987     12.120                    
Quadratic configuration interaction QCISD   10.955 10.955 10.998 11.471 11.471 11.604     11.669   11.544 11.808         11.808
QCISD(T)         11.554             11.416 11.647   11.572 11.699   4.703
Coupled Cluster CCD   11.805 11.805 11.898 12.078 12.078 12.217 12.215 12.215 12.207   12.159 12.343   12.307 12.390   12.343
CCSD(T)         11.459             11.535 11.770 11.860 11.696 11.821   11.770
CCSD(T)=FULL         11.467                 11.887        

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 12.907 12.780 12.769 12.752 12.776 12.760
density functional B3LYP 12.495 12.405 12.390 12.378 12.461 12.424
Moller Plesset perturbation MP2 11.999 12.039 11.907 12.009 11.955 11.938
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.