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Calculated Ionization Energy for BH (Boron monohydride)

20 09 09 14 00
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
composite G4 9.890

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     8.266           8.410       8.420 7.885
density functional BLYP     9.403                   9.586  
B1B95                         9.543  
B3LYP                 9.694       9.704  
B3LYPultrafine                       9.709    
B3PW91                         9.602  
mPW1PW91                         9.534  
M06-2X   9.540 9.406                      
PBEPBE                         9.588  
PBE1PBE     9.391                      
HSEh1PBE 9.527   9.387 9.497             9.527      
TPSSh     9.428 9.531     9.434       9.556      
wB97X-D   9.561 9.398 9.511   9.529     9.541 9.521 9.548 9.551    
B97D3 9.795   9.605 9.725   9.735   8.234 9.756   9.763 9.765    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     8.966   9.189       9.226       9.384  
MP3=FULL     9.174 9.346                    
MP4                     9.689      
B2PLYP     9.308               9.554      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         9.713  
QCISD(T)                         9.748  
Coupled Cluster CCD                         9.713  
CCSD(T)                         9.748  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 7.888
density functional B3LYP                 8.414
PBEPBE                 8.487
Moller Plesset perturbation MP2                 8.223
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.