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XVII.C.1.

Calculated Ionization Energy for BH (Boron monohydride)

Experimental Ionization Energy is 9.77 ± 0.05 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 9.890
CBS-Q 9.858

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 6.253 8.414 8.414 8.184 8.266 8.258 8.377 8.415 8.404 8.290 8.410 8.425 8.420 8.419 8.433 8.423 8.421 8.420
density functional SVWN   10.139     9.998   10.126                      
BLYP 7.593 9.555 9.555 9.353 9.403 9.395 9.553 9.572 9.562 9.421   9.572 9.586         9.586
B1B95 7.597 9.528 9.528 9.328 9.397 9.386 9.511 9.531 9.521 9.409   9.543 9.543   9.565     9.543
B3LYP 7.712 9.686 9.686 9.478 9.537 9.529 9.668 9.693 9.683 9.555 9.694 9.698 9.704 9.705 9.725 9.709 9.708 9.704
B3LYPultrafine         9.537                          
B3PW91 7.631 9.612 9.612 9.405 9.471 9.464 9.574 9.592 9.583 9.481   9.607 9.602         9.602
mPW1PW91 7.564 9.536 9.549 9.343 9.396 9.389 9.506 9.520 9.524 9.420   9.535 9.534         9.534
M06-2X         9.406                          
PBEPBE 7.570 9.576 9.576 9.379 9.436 9.428 9.564 9.574 9.564 9.443   9.586 9.588         9.588
PBE1PBE         9.391                          
HSEh1PBE         9.387                          
TPSSh             9.531                      
Moller Plesset perturbation MP2 6.593 8.876 8.876 8.660 8.966 9.015 9.138 9.189 9.249 9.193 9.226 9.231 9.384 9.434 9.269 9.402 9.445 9.384
MP2=FULL   8.880     8.971 9.020 9.142 9.201 9.260     9.235 9.390 9.448        
MP3         9.171                          
MP3=FULL         9.174   9.346                      
MP4   9.120     9.260               9.689          
B2PLYP         9.308               9.554          
Configuration interaction CID         9.250     9.465                    
CISD         9.246                          
Quadratic configuration interaction QCISD   9.168     9.303 9.365 9.466 9.519 9.596     9.595 9.713         9.713
QCISD(T)         9.323             9.617 9.748         9.748
Coupled Cluster CCD   9.170     9.303 9.360 9.462 9.522       9.598 9.713         9.713
CCSD(T)         9.323             9.617 9.748         9.748

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 8.360 8.393 8.328 8.379 8.349 8.335
density functional B3LYP 9.547 9.559 9.524 9.559 9.636 9.606
Moller Plesset perturbation MP2 8.807 9.028 8.820 9.058 8.809 8.801
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.