National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 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 AM1  
PM6  
composite G2 9.895
G3 9.877
G3B3 9.873
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       10.158              
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 9.555 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                     9.709    
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     5.511   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   9.527     9.387   9.497           9.527          
TPSSh         9.428   9.531     9.434     9.556          
wB97X-D     9.561   9.398       9.529       9.548     9.551    
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
Moller Plesset perturbation MP2 6.593 8.876 8.876 8.660 8.966 9.015 9.137 9.189 9.249 9.193 9.226 9.231 9.384 9.434 9.269 9.402 9.445 9.384
MP2=FULL 6.596 8.880 8.880 8.665 8.971 9.020 9.142 9.201 9.260 9.199   9.235 9.390 9.448     9.458  
MP3         9.171                          
MP3=FULL         9.174   9.346                      
MP4   9.120     9.260       9.566       9.689          
B2PLYP         9.308               9.554          
Configuration interaction CID   9.126 9.126 8.928 9.250     9.465                    
CISD     9.122 8.924 9.246     9.459                    
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
Quadratic configuration interaction QCISD   9.168 9.171 8.972 9.303 9.365 9.466 9.519 9.596 9.545   9.595 9.713         9.713
QCISD(T)         9.323             9.617 9.748   9.659 9.759   9.748
Coupled Cluster CCD   9.170 9.170 8.975 9.303 9.360 9.462 9.522 9.595 9.546   9.598 9.713   9.637 9.723   9.713
CCSD(T)         9.323             9.617 9.748 9.773 9.659 9.759 9.778 9.748
CCSD(T)=FULL         9.325                 9.783     9.787  
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

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.