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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for ClF (Chlorine monofluoride)

Experimental Electron Affinity is 2.86 ± 0.2 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 2.289
G3 2.389
G3B3 2.089
CBS-Q 2.458

Electron Affinities 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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -1.624 2.677 2.106 3.031 2.100 2.100 2.415 2.685 2.685 1.913   2.298 2.167 2.015 2.430 2.184 1.960 2.173
density functional LSDA       2.813 2.086 2.086     2.860                  
BLYP   1.735 1.403 2.415 1.855 1.855 2.917 2.585 2.585 1.688     1.886 2.288        
B1B95     1.537 2.558 1.885 1.833   2.478 2.478 1.647     1.938     2.493    
B3LYP   2.094 1.717 2.723 2.067 2.067 2.968 2.752 2.752 1.900   2.771 2.140 2.408 2.950 2.786 2.364  
B3LYPultrafine         2.069                     2.789    
B3PW91   2.162 1.755 2.747 2.043 2.043   2.673 2.673 1.865     2.151 2.312        
mPW1PW91   2.198 1.747 2.745 2.045 2.045   2.664 2.636 1.837     2.162          
M06-2X     1.531   1.785           2.329              
PBEPBE   1.833 1.456 2.490 1.855 1.855   2.543 2.543 1.675     1.925          
PBE1PBE         1.959                          
HSEh1PBE   2.115     1.978   2.774             2.236        
TPSSh         1.982   2.785     1.803       2.257        
wB97X-D     1.727   1.977   2.756   2.599     2.590 2.756 2.222   2.535    
B97D3   2.043     2.025   2.929   2.685   2.717 2.708   2.355   2.748   2.748
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.312 0.967   1.024   1.979 1.629       1.772     2.263 2.117    
MP2=FULL   1.309 0.963       1.964                   1.558  
MP3=FULL         1.132   1.995                      
MP4   1.318     1.037       1.633         1.587        
B2PLYP         1.704                 2.092        
B2PLYP=FULLultrafine         1.701               1.841 2.087   2.511    
Configuration interaction CID   1.516 1.146 1.899                            
CISD   1.507 1.128                              
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.440 1.033 2.001     2.162 1.911 1.911       1.499          
QCISD(T)         1.207               1.392 1.726 2.406 2.264    
Coupled Cluster CCD   1.407 1.014 1.809     1.988               2.271      
CCSD(T)                         1.400 1.735 2.401 2.262    
CCSD(T)=FULL         1.200                          
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3.272 2.252 3.287 2.305 3.004 2.890     1.946
density functional B3LYP 3.220 2.500 3.226 2.552 2.977 2.901     2.488
PBEPBE                 2.305
Moller Plesset perturbation MP2                 1.747
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.