National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

XVII.C.1. (III.D.6.)

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 AM1  
PM3  
PM6  
composite G2 8.260
G3 8.342
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 8.156 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 8.270 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   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   8.481     8.331               8.422        
TPSSh         8.299   8.361     8.290     8.383        
wB97X-D     8.367   8.177   8.247   8.248   8.266 8.247 8.267     8.269  
B97D3   8.274     8.131       8.212             8.247  
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
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 6.343 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     7.887               8.182        
Configuration interaction CID         7.871     7.988                  
CISD         7.876                        
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
Quadratic configuration interaction QCISD   7.925 11.654   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        
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

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.