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
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XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for BrCl (Bromine monochloride)

Experimental Ionization Energy is 11.1 ± 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 PM6  
composite G3B3 11.041
G4 11.020

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 13.383 10.533 10.477 10.738 10.565 10.565 10.586 10.620 10.620 10.373 10.541 10.612 10.385 10.558 10.382
density functional LSDA 9.860 0.625 11.241 11.733 11.345 11.345 11.406 11.483 11.483 11.241   11.377 11.338    
SVWN   11.581     11.345   11.406       11.412        
BLYP   10.732 10.440 10.910 10.563 10.563 10.662 10.733 10.733 10.464   10.589 10.578    
B1B95 9.659 1.184 10.769 11.341 10.754 10.859 10.904 10.949 10.949 10.735   10.896 10.725   10.730
B3LYP 9.581 11.221 10.837 11.384 10.948 10.948 11.017 11.083 11.083 10.827 11.008 10.979 10.914 11.019 10.920
B3LYPultrafine                             10.919
B3PW91   11.335 10.914 11.461 10.991 10.991 11.027 11.078 11.078 10.859   11.037 10.910    
mPW1PW91 14.479 11.371 10.923 11.495 11.000 11.000 11.038 11.084 11.084 10.860   11.045 10.912    
M06-2X     11.211   11.211                    
PBEPBE   10.944 10.604 11.092 10.706 10.706 10.774 10.832 10.832 10.592   10.738 10.672    
PBE1PBE         10.966                    
HSEh1PBE   11.311     10.950   10.991           10.869    
TPSSh         10.885   10.924     10.756     10.818    
wB97X-D     10.975   11.036   11.069   11.098   11.040 11.069 10.925   10.923
B97D3   10.933     10.696       10.826           10.681
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
Moller Plesset perturbation MP2   11.224 10.778 11.421 10.905 10.905 10.941 10.929 10.929 10.915 10.930 10.944 11.017 11.067 11.079
MP2=FULL   11.225 10.774 11.418 10.907 10.907 10.943 10.947 10.947 10.915   10.941 10.998    
MP3         10.917                    
MP3=FULL         10.912   10.946                
MP4   11.182     10.832                    
B2PLYP         10.853               10.867    
Configuration interaction CID   11.205 10.735 11.417 10.854     10.877              
CISD     10.690   10.804     10.832              
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
Quadratic configuration interaction QCISD   10.697 10.642 10.896 10.758 10.758 10.797 10.781 10.781 10.844   10.804 10.916    
QCISD(T)         10.711                    
Coupled Cluster CCD   11.238 10.791 11.452 10.920 10.920 10.953 10.937 10.937 10.951   10.958      
CCSD         10.782                    
CCSD(T)                       10.767 10.899 10.915 10.968
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

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         10.647 10.703
density functional B3LYP 11.391   11.363   11.511 11.416
Moller Plesset perturbation MP2 11.324   11.317   11.459 11.319
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.