National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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 ClF (Chlorine monofluoride)

Experimental Ionization Energy is 12.66 ± 0.01 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 G4 12.678
CBS-Q 12.660

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 11.457 11.387 12.008   11.878 11.878 12.009 12.034 12.034 11.675 11.998 12.041 11.754 11.725 12.004 11.771 11.734 11.717
density functional LSDA 11.089 9.116 12.727 13.284 12.842 12.842 13.155 13.125 13.125 12.762   12.966 13.001   13.156      
SVWN   12.931         13.155       13.165              
BLYP 10.410 12.136 11.955 12.492 12.094 12.094 12.452 12.387 12.387 12.010   12.199 12.258          
B1B95 11.131 9.168 12.371 12.932 12.341 12.393 12.640 12.621 12.621 12.282   12.530 12.385   12.573 12.434    
B3LYP 11.069 12.669 12.426 12.992 12.490 12.489 12.775 12.743 12.743 12.375 12.767 12.611 12.576 12.585 12.766 12.638 12.611 12.546
B3LYPultrafine         12.488                     12.636    
B3PW91 11.168 12.735 12.477 13.021 12.495 12.495 12.733 12.720 12.720 12.374   12.637 12.542          
mPW1PW91 11.239 12.736 12.493 13.049 12.467 12.467 12.703 12.689 12.717 12.367   12.609 12.498          
M06-2X     12.689   12.689                          
PBEPBE 10.561 12.284 12.085 12.616 12.187 12.187 12.502 12.452 12.452 12.100   12.310 12.309          
PBE1PBE         12.452                          
HSEh1PBE   12.709     12.448   12.688           12.486          
TPSSh         12.357   12.609     12.247     12.424          
wB97X-D     12.555   12.534   12.762   12.749   12.741 12.762 12.553     12.589    
B97D3   12.369     12.222       12.472             12.384    
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   12.650 12.278 13.075 12.286 12.286 12.521 12.476 12.476 12.419 12.542 12.497 12.577   12.716 12.695    
MP2=FULL   12.651     12.280 12.280 12.514 12.473 12.473 12.411   12.498 12.576         12.551
MP3         12.335                          
MP3=FULL         12.324   12.518                      
MP4         12.190               12.517          
B2PLYP         12.339               12.484          
Configuration interaction CID         12.238     12.401                    
CISD         12.169                          
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   12.110     12.105 12.105 12.332 12.297 12.297 12.289   12.300 12.441          
QCISD(T)         12.138                          
Coupled Cluster CCD         12.311     12.483       12.516            
CCSD         12.184                          
CCSD(T)                       12.334 12.476   12.582 12.603    
CCSD(T)=FULL         12.143                          
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   12.046   11.961    
density functional B3LYP 13.235 12.691 13.144 12.634 13.359 13.193
Moller Plesset perturbation MP2 13.402 12.569 13.310 12.534 13.526 13.323
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.