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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 HCl (Hydrogen chloride)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
composite G2 -0.614
G3 -0.517
CBS-Q -0.531

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -4.916 -0.358 -0.924 -0.212 -0.777 -0.946 -0.606 -0.417 -0.640 -1.080 -0.837 -1.089 -0.938 -0.875 -0.757 -0.968
density functional LSDA -4.751 2.780 -0.768 -0.157 -0.547 -0.661 -0.193 0.049 -0.119 -0.779   -0.659 -0.378 0.155 0.163  
SVWN   -0.362         -0.193       -0.291          
BLYP -4.745 -0.737 -1.115 -0.523 -0.890 -1.005 -0.498 -0.298 -0.466 -1.098   -1.004 -0.727      
B1B95 -4.722 2.059 -1.134 -0.527 -0.965 -1.080 -0.692 -0.673 -0.651 -1.193   -1.102 -0.914 -0.568 -0.512  
B3LYP -4.607 -0.531 -0.952 -0.339 -0.747 -0.869 -0.435 -0.217 -0.392 -0.973 -0.563 -0.882 -0.647 -0.335 -0.319 -0.671
B3LYPultrafine         -0.747                      
B3PW91 -4.620 -0.502 -0.937 -0.349 -0.767 -0.891 -0.536 -0.309 -0.484 -1.005   -0.915 -0.723      
mPW1PW91 -4.641 -0.490 -0.956 -0.360 -0.772 -0.898 -0.542 -0.328 -0.523 -1.034   -0.923 -0.741      
M06-2X     -0.868   -0.868                      
PBEPBE -4.789 -0.680 -1.079 -0.497 -0.879 -0.996 -0.546 -0.343 -0.513 -1.104   -1.003 -0.764      
PBE1PBE         -0.827                      
HSEh1PBE         -0.819                      
TPSSh         -0.686   -0.458     -0.915     -0.652      
wB97X-D     -1.124   -0.950   -0.634   -0.673   -0.739 -0.634 -0.828   -0.588  
B97D3   -0.709     -0.919       -0.564           -0.514  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   -0.616 -1.145 -0.419 -0.951 -1.297 -0.848 -0.537 -0.989 -1.137 -1.140 -1.360 -1.021 -0.634 -0.558  
MP2=FULL   -0.617 -1.146 -0.420 -0.953 -1.308 -0.859 -0.541 -0.998 -1.152   -1.371 -1.049     -1.068
MP3         -1.045                      
MP3=FULL         -1.047   -0.969                  
MP4   -0.716     -1.073       -1.106       -1.091      
B2PLYP         -0.918               -0.855      
Configuration interaction CID   -0.707 -1.239 -0.511 -1.050     -0.657                
CISD     -1.241 -0.517 -1.054     -0.660                
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -0.721 -1.267 -0.520 -1.072 -1.400 -0.964 -0.671 -1.089 -1.246   -1.446 -1.078      
QCISD(T)         -1.084             -1.467 -1.071 -0.613 -0.525  
Coupled Cluster CCD   -0.715 -1.265 -0.514 -1.068 -1.400 -0.972 -0.671 -1.105 -1.240   -1.460 -1.094 -0.665 -0.585  
CCSD         -1.073                      
CCSD(T)         -1.084             -1.467 -1.070 -0.614 -0.526 -1.090
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 aug-cc-pVDZ aug-cc-pVTZ 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 -0.210 -0.792 -0.116 -0.670 -0.602 -0.595
density functional B3LYP -0.348 -0.777 -0.077 -0.486 -0.676 -0.679
Moller Plesset perturbation MP2 -0.450 -0.904 -0.307 -0.752 -0.939 -0.881
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.