National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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  
PM6  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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 1.946 2.167 2.015 2.430 2.184 1.960
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 2.488 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                          
PBEPBE   1.833 1.457 2.490 1.855 1.855   2.543 2.543 1.675     2.305 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       2.355   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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   1.312 0.967   1.024   1.979 1.629       1.772 1.747     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      
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Electron Affinities 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         3.272 2.252 3.287 2.305 3.004 2.890
density functional B3LYP         3.220 2.500 3.226 2.552 2.977 2.901
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.