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 CCl3 (Trichloromethyl radical)

Experimental Ionization Energy is 8.109 ± 0.005 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 7.990
G3B3 8.087
G4 8.133
CBS-Q 8.114

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 8.273 9.275 8.504 9.101 8.267 8.267 8.283 8.273 8.273 8.056 8.302 8.212 8.060 8.215 8.072
ROHF   9.183 8.386   8.139 8.139 8.156 8.145       8.086 7.917    
density functional LSDA 7.698 8.821 8.378 8.683 8.276   8.360 8.404 8.404 8.203   8.253 8.286    
SVWN   8.821     8.276   8.360       8.381        
BLYP 7.310 8.386 7.842 8.236 7.762 7.762 7.879 7.918 7.918 7.680   7.734 7.767    
B1B95 7.778 -1.604 8.117 8.500 7.962 7.962 8.018 8.030 8.030 7.848   7.939 7.883 7.996  
B3LYP 7.834 8.819 8.261 8.674 8.147 8.147 8.229 8.258 8.258 8.038 8.233 8.114 8.100 8.213 8.127
B3LYPultrafine         8.147                   8.127
B3PW91 7.915 8.862 8.325 8.688 8.178 8.178 8.222 8.234 8.234 8.067   8.164 8.100    
mPW1PW91 7.980 8.857 8.366 8.740 8.163 8.163 8.211 8.216 8.265 8.097   8.145 8.076    
M06-2X     8.227   8.227                    
PBEPBE 7.400 8.463     7.857 7.857 7.942 7.967 7.966 7.777     7.835    
PBE1PBE         8.172                    
HSEh1PBE   8.845     8.162   8.213           8.083    
TPSSh         8.105   8.153     8.002     8.038    
wB97X-D     8.415   8.241   8.280   8.286   8.287 8.280 8.126   8.132
B97D3   8.570     7.878       7.982           7.875
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 6.921 8.361 7.839 8.210 7.659 7.659 7.733 7.712 7.712   7.772 7.718   7.939  
MP2=FULL   8.357     7.646 7.646 7.719 7.699 7.699     7.706      
ROMP2   9.185     8.142 8.142 8.157 8.145       8.095 7.919    
MP3         7.894                    
MP3=FULL         7.884   7.950                
MP4         7.612                    
B2PLYP         7.941               7.965    
Configuration interaction CID         7.993                    
CISD         7.973                    
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   8.513     7.835                    
Coupled Cluster CCD         7.910                    
CCSD         7.869                    
CCSD(T)         7.729                    
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 9.127 8.293 9.129 8.306 9.355 9.209
density functional B3LYP 8.801 8.267 8.782 8.260 8.844 8.731
Moller Plesset perturbation MP2 8.255 7.813 8.254 7.839 8.329 8.222
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.