National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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
density functional LSDA -0.127 2.857 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  
SVWN   3.570     2.907 2.907 3.284 3.442 3.442 2.525 3.092 2.696 2.799   3.160 2.971    
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 -0.510 2.514 2.514 3.272 2.543 2.543 2.843 2.965 2.965 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 2.621 3.394 2.621 2.621 2.898 3.031 3.031 2.240 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 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       3.212             2.830    
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 -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    
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) 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   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 2.398 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.322 2.305 3.361 2.357 3.144 2.993
density functional B3LYP 3.546 2.808 3.543 2.813 3.280 3.162
Moller Plesset perturbation MP2 2.896 2.137 2.987 2.223 2.563 2.484
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.