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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 AM1  
PM3  
PM6  
composite G2 12.652
G3 12.667
G3B3 12.687
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 11.726 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      
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   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 12.577 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     12.722   12.689                              
PBEPBE 10.561 12.284 12.085 12.616 12.187 12.187 12.502 12.452 12.452 12.100     12.321 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   12.509   12.472   12.368       12.319     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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 12.577 12.497 12.577   12.716 12.695    
MP2=FULL   12.651 12.279 13.075 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   12.603     12.190       12.377           12.517          
B2PLYP         12.339                   12.484          
Configuration interaction CID   12.661 12.264 13.010 12.238     12.401                        
CISD   12.412 12.165 12.681 12.169     12.344                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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 12.014 12.369 12.105 12.105 12.332 12.297 12.297 12.289       12.300 12.441          
QCISD(T)         12.138                 12.313 12.455   12.564 12.583    
Coupled Cluster CCD   12.709 12.314 13.075 12.311 12.311 12.512 12.483 12.483 12.462       12.516 12.596   12.705 12.694    
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.