National Institute of Standards and Technology
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 Cl2 (Chlorine diatomic)

Experimental Electron Affinity is 2.5 ± 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 2.398
G3 2.487
G3B3 2.464
G4 2.373
CBS-Q 2.547

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -0.895 3.247 2.423 3.288 2.404 2.404 2.575 2.652 2.652 2.009   2.361 2.252 2.094 2.124 2.526 2.208 2.168 2.040 2.206
density functional LSDA -0.127 9.874 2.857 3.624 2.907 2.907 3.284 3.442 3.442 2.525   3.092 2.696 2.799 2.839 3.160 2.971 2.922    
BLYP -0.479 3.038 2.520 3.154 2.602 2.602 3.051 3.148 3.148 2.306   2.783 2.392 2.564            
B1B95 -0.283   2.533 3.280 2.543 2.545 2.844 2.965 2.956 2.155   2.627 2.369 2.339 2.384 2.746 2.499 2.452 2.282  
B3LYP -0.232 3.358 2.745 3.440 2.796 2.796 3.155 3.272 3.272 2.468   2.930 2.604 2.688 2.746 3.063 2.869 2.830 2.632  
B3LYPultrafine         2.797             2.932 2.610 2.688   3.069 2.870      
B3PW91 -0.164 3.430 2.752 3.458 2.754 2.754 3.022 3.141 3.141 2.385   2.828 2.587 2.560            
mPW1PW91 -0.190 3.431 2.725 3.452 2.722 2.722 2.990 3.090 3.090 2.345   2.782 2.557 2.508   2.901 2.654      
M06-2X -0.343 3.365 2.603 3.394 2.621 2.621 2.898 3.031 3.031 2.240 2.552 2.719 2.414 2.425   2.777 2.559      
PBEPBE -0.391 3.171 2.557 3.239 2.600 2.600 2.975 3.066 3.066 2.240   2.714 2.403 2.453 2.516 2.859 2.656 2.619 2.393  
PBEPBEultrafine         2.602             2.715 2.410 2.454   2.865 2.657      
PBE1PBE -0.275   2.671 3.418 2.677 2.677 2.953 3.053 3.053 2.291   2.733 2.504 2.454   2.851 2.607      
HSEh1PBE -0.265 3.387 2.682 3.420 2.691 2.691 2.972 3.081 3.081 2.310   2.760 2.517 2.483   2.871 2.634      
TPSSh   3.338 2.715 3.369 2.717 2.717 2.993 3.096   2.360   2.794 2.548 2.530   2.897 2.679      
wB97X-D     2.686   2.677   2.948   3.072     2.751 2.948 2.481     2.620      
B97D3   3.284     2.747   3.104   3.212   2.795 2.881   2.648     2.830     2.829
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -1.477 2.764 2.097 2.887 2.151 2.151 2.455 2.489 2.489 2.029   2.194 2.051 2.146 2.293 2.727 2.431 2.414 2.102  
MP2=FULL -1.481 2.760 2.093 2.885 2.147 2.147 2.451 2.473 2.473 2.002   2.179 2.047 2.107 2.270 2.722 2.378 2.384 2.058  
MP3         2.139   2.139         2.184 2.044 2.190            
MP3=FULL         2.136   2.431         2.170 2.040 2.152            
MP4   2.645     2.083       2.419     2.122 1.964 2.127   2.696 2.440      
MP4=FULL   2.642     2.079       2.403       1.960 2.089   2.690 2.389      
B2PLYP   3.109 2.465 3.205 2.516 2.516 2.852 2.935 2.935 2.249   2.607 2.350 2.424   2.881 2.646      
B2PLYP=FULL   3.108 2.464 3.204 2.514 2.514 2.851 2.930 2.930 2.241   2.603 2.349 2.413   2.879 2.631      
B2PLYP=FULLultrafine         2.515               2.352 2.413     2.631      
Configuration interaction CID   2.736 2.130 2.852 2.167     2.469                        
CISD   2.714 2.128 2.838 2.166     2.469                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.656 2.071 2.800 2.130 2.130 2.443 2.453 2.453 2.052   2.169 2.025 2.171   2.724 2.439   2.127  
QCISD(T)         2.075             2.114 1.953 2.130   2.703 2.448      
Coupled Cluster CCD   2.685 2.074 2.820 2.132 2.132 2.424 2.451 2.451 2.055   2.173 2.033 2.173   2.715 2.433   2.129  
CCSD         2.131             2.170 2.026 2.173 2.331 2.720 2.440 2.438    
CCSD=FULL         2.130             2.159 2.023 2.139 2.315 2.715 2.390 2.413    
CCSD(T)         2.076             2.115 1.954 2.132 2.323 2.700 2.448 2.452 2.090  
CCSD(T)=FULL         2.073             2.103 1.950 2.096 2.304 2.695 2.397 2.425 2.052  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 3.322 2.305 3.361 2.357 3.144 2.993     2.052
density functional B3LYP 3.546 2.808 3.543 2.813 3.280 3.162     2.613
PBEPBE                 2.374
Moller Plesset perturbation MP2 2.896 2.137 2.987 2.223 2.563 2.484     2.111
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.