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XVII.C.1.

Calculated Ionization Energy for BH3 (boron trihydride)

Experimental Ionization Energy is 12.026 ± 0.024 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 PM3  
PM6  
composite G4 11.936

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 11.663 13.621 13.621 12.179 12.134 12.087 12.962 13.496 12.055 12.969 11.309 12.005 13.021 13.118 12.990
density functional LSDA 12.721 13.426 13.426 12.881 13.245 12.801 13.269 13.318 12.863 13.183   12.760 13.281 13.208  
BLYP 11.805 12.364 12.364 12.249 12.644 12.165 12.687 12.750 12.261 12.591   12.135 12.721    
B1B95 11.952 12.500 12.500 12.388 12.927 12.301 12.919 13.050 12.321 12.843   12.819 12.931 12.864  
B3LYP 12.071 12.606 12.606 12.493 13.049 12.399 13.073 13.124 12.452 12.990 12.450 12.350 13.091 12.392 13.089
B3LYPultrafine         13.049                   11.959
B3PW91 12.621 13.204 13.204 12.525 13.024 12.993 13.026 13.050 12.434 12.956   12.361 12.431    
mPW1PW91 12.630 13.204 13.219 12.485 12.401 12.359 12.391 13.056 12.383 12.975   12.299 13.024    
PBEPBE 12.293 12.891 12.891 12.342 12.711 12.248 12.734 12.775 12.305 12.645     12.303    
PBE1PBE         12.991                    
TPSSh             11.829                
Moller Plesset perturbation MP2 11.783 12.595 12.595 14.582 12.217 12.157 13.277 12.589 13.526 12.390 13.190 13.686 12.901 12.710 12.316
MP2=FULL 11.782 12.597 12.596 14.502 12.294 12.149 13.319 12.595 13.469 12.550   13.624 12.562   12.726
MP3         12.154                    
MP3=FULL         11.718   11.929                
MP4   11.411     11.278       11.367            
Configuration interaction CID   12.022 12.022 11.783 12.053     12.132              
CISD     11.969 11.723 12.029     12.090              
Quadratic configuration interaction QCISD   11.958 15.760 11.700 12.040 12.192 12.302 12.103 12.139 12.346   12.128 12.476    
QCISD(T)         11.216             11.167 11.611 11.467  
Coupled Cluster CCD   12.025 12.024 11.775 12.070 12.246 12.350 12.150 12.195 12.396   12.173 12.532 12.361 13.906
CCSD         12.032                    
CCSD(T)         11.191             11.187 11.582 11.437  
CCSD(T)=FULL         19.850                    

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 13.373 12.950 12.072 14.276 12.150 17.562
density functional B3LYP 12.957 12.908 13.054 13.038 12.495 12.483
Moller Plesset perturbation MP2 12.286 11.951 12.400 12.511 20.347 12.427
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.