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XVII.C.1.

Calculated Ionization Energy for BH2 (boron dihydride)

Experimental Ionization Energy is 9.8 ± 0.2 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 PM6  
composite G4 8.353
CBS-Q 8.294

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 6.461 7.809 7.809 7.655 7.674 7.661 7.706 7.732 7.725 7.671 7.725 7.735 7.740 7.744 7.731 7.740 7.744
density functional LSDA 7.459 8.924 8.924 8.755 8.765 8.765 8.859 8.880 8.877 8.758   8.869 8.896   8.879    
SVWN   8.924     8.765   8.859                    
BLYP 7.070 8.307 8.307 8.160 8.157 8.154 8.267 8.283 8.282 8.153   8.286 8.302        
B1B95 7.021 8.255 8.255 8.115 8.130 8.164 8.191 8.203 8.197 8.104   8.204 8.222        
B3LYP 7.216 8.457 8.457 8.308 8.306 8.301 8.391 8.408 8.406 8.299 8.415 8.415 8.422 8.426 8.424 8.422 8.428
B3LYPultrafine         8.306               8.422     8.422  
B3PW91 7.286 8.544 8.544 8.386 8.386 8.382 8.451 8.456 8.453 8.377   8.466 8.472        
mPW1PW91 7.268 8.506 8.521 8.368 8.354 8.349 8.421 8.425 8.438 8.361   8.437 8.445   8.449    
M06-2X         8.092                        
PBEPBE 7.187 8.484 8.484 8.337 8.337 8.333 8.431 8.436 8.433 8.330   8.448 8.455   8.458 8.456  
PBEPBEultrafine         8.337                        
PBE1PBE         8.339                        
HSEh1PBE         8.331                        
TPSSh         8.299   8.361                    
Moller Plesset perturbation MP2 6.345 7.905 7.905 7.757 7.850 7.900 7.959 7.964 8.031 7.984 8.015 8.035 8.116   8.053 8.126  
MP2=FULL   7.905     7.856 7.908 7.967 7.971 8.036     8.038     8.057    
MP3         7.875                        
MP3=FULL         7.882   8.000                    
MP4   7.923     7.886               8.182        
Configuration interaction CID         7.871     7.988                  
CISD         7.876                        
Quadratic configuration interaction QCISD   7.925     7.885 7.932 7.992 8.010 8.074     8.086 8.161        
QCISD(T)         7.895             8.100 8.189        
Coupled Cluster CCD   7.926     7.879 7.927 7.987 7.999       8.080 8.150        
CCSD         7.883             8.085 8.160        
CCSD(T)         7.895             8.099 8.188        

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 7.585 7.576 7.688 7.694 7.678 7.675
density functional B3LYP 8.264 8.242 8.362 8.345 8.385 8.365
Moller Plesset perturbation MP2 7.654 7.718 7.776 7.855 7.752 7.747
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.