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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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 CCl (carbon monochloride)

Experimental Ionization Energy is 8.9 ± 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 8.734
G3 8.827
G4 8.830
CBS-Q 8.799

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 8.563 9.988 9.126 9.768 8.865 8.865 8.918 8.899 8.899 8.770 8.925 8.906 8.810 8.797 8.925 8.823 8.802 8.787
density functional LSDA 8.392 5.750 9.432 9.719 9.253 9.253 9.376 9.367 9.367 9.249   9.335 9.364   9.424      
SVWN   9.864         9.376       9.390              
BLYP   9.349 8.888 9.215 8.729 8.729 8.875 8.854 8.854 8.709   8.794 8.823          
B1B95 8.323 5.755 9.045 9.423 8.797 8.815 8.910 8.882 8.882 8.781   8.880 8.835   8.915      
B3LYP 8.450 9.764 9.226 9.618 9.038 9.038 9.153 9.132 9.132 9.001 9.154 9.100 9.092 9.096 9.178 9.116 9.107 9.084
B3LYPultrafine         9.039                     9.116    
B3PW91   9.825 9.293 9.638 9.071 9.071 9.153 9.129 9.129 9.034   9.138 9.101          
mPW1PW91 9.241 9.831 9.309 9.673 9.059 9.059 9.145 9.115 9.140 9.046   9.122 9.086          
M06-2X     8.906   8.906                          
PBEPBE   9.455 9.005 9.297 8.828 8.828 8.948 8.922 8.922 8.811   8.895 8.909          
PBE1PBE         9.039                          
HSEh1PBE   9.802     9.041   9.128           9.077          
TPSSh         9.035   9.115     8.998     9.068          
wB97X-D     9.268   9.010   9.090   9.060   9.086 9.090 9.015     9.027    
B97D3   9.506     8.810       8.896             8.901    
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   8.995 8.476 8.842 8.328 8.328 8.414 8.428 8.428 8.566 8.469 8.497 8.650   8.661 8.712    
MP2=FULL 7.257 8.993     8.320 8.320 8.407 8.423 8.423     8.490           8.628
MP3         8.497                          
MP3=FULL         8.491   8.575                      
MP4                         8.577          
B2PLYP         8.718               8.866          
Configuration interaction CID         8.536     8.630                    
CISD         8.488                          
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   8.997     8.377 8.377 8.466 8.495 8.495     8.554 8.762          
Coupled Cluster CCD         8.477     8.579       8.638            
CCSD(T)                         8.692          
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 9.921 9.021 9.836 8.956 9.960 9.874
density functional B3LYP 9.871 9.281 9.780 9.213 9.853 9.756
Moller Plesset perturbation MP2 8.966 8.553 8.916 8.513 8.993 8.904
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.