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XVII.C.1.

Calculated Ionization Energy for B2 (Boron diatomic)

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 13.637
G3 13.729
G3B3 9.388
G4 9.023
CBS-Q 13.653

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 8.733 12.009 12.009 11.927 14.245 11.996 12.123 12.103 12.103 12.035 12.069 12.268 12.090 12.057 12.277 12.085 12.057 12.090
density functional SVWN   13.578         13.691                      
BLYP 7.037 9.326 9.326 8.764 9.096 9.096 9.247 9.289 9.289 9.096   9.275 9.295         9.295
B1B95 9.098 9.340 9.340 12.898 11.184 11.217 12.113 9.323 9.323 9.170   11.407 12.971   13.149     12.971
B3LYP 5.845 9.447 9.447 9.207 8.275 9.231 9.367 9.412 9.412 9.228 8.959 9.397 9.413 9.414 9.389 9.410 9.415 9.413
B3LYPultrafine         9.231                     8.971    
B3PW91 10.501 9.597 9.597 9.355 9.382 9.382 10.648 9.522 9.522 9.372   9.511 9.522         9.522
mPW1PW91 9.274 9.563 9.563 9.324 13.071 13.071 13.170 13.088 13.088 9.344   13.251 13.090         13.090
M06-2X         12.789                          
PBEPBE 7.287 9.609 9.609 9.378 9.390 9.390 9.515 9.546 9.546 9.382   9.539 9.555         9.555
PBE1PBE         10.478                          
HSEh1PBE         8.878                          
TPSSh         8.894   8.992           9.071          
Moller Plesset perturbation MP2 9.846 12.918 12.918 12.840 13.015 13.015 13.141 13.208 13.208 13.075 13.135 13.343 13.177 13.131 9.327 13.178 13.132 13.177
MP2=FULL 9.848 12.923 12.923 12.845 12.989 12.989 13.115 13.205 13.205 13.034   13.338 13.116 13.087     13.087 13.116
MP3         13.124                          
MP3=FULL         11.005   11.149                      
MP4   8.905     13.338       13.531       13.478          
B2PLYP         13.011               13.094          
Configuration interaction CID   7.899 7.899 13.049                            
Quadratic configuration interaction QCISD   8.073 8.073 13.254 13.363 13.363 13.462 13.540 13.540 13.413   13.673 13.491         13.491
QCISD(T)         13.470             13.797     9.103      
Coupled Cluster CCD   8.692 8.692 13.089 13.220 13.220 13.324 13.414 13.414 13.262   13.555 13.342   8.354 13.337    
CCSD(T)         13.454             13.785   9.310 9.100 9.276 9.313  
CCSD(T)=FULL         8.945                 9.356     9.361  

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 12.551 12.599 12.299 12.294 12.161 12.159
density functional B3LYP 8.512   8.478 9.201 9.377 9.337
Moller Plesset perturbation MP2 8.088 13.442 8.193 13.365 13.132 13.149
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.