return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for HCl (Hydrogen chloride)

18 06 04 13 53
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  
composite G2 -0.614
G3 -0.517
G3B3 -0.523
G3MP2 -0.478
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) 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-pVDZ daug-cc-pVTZ
hartree fock HF -4.916 -0.358 -0.924 -0.212 -0.777 -0.946   -0.417 -0.639 -1.080 -0.750 -0.837 -1.089 -0.938 -0.837 -0.875 -0.758 -0.665   -0.282 -0.248
density functional BLYP -4.747 -0.738 -1.115 -0.525 -0.890 -1.004 -0.497 -0.298 -0.465 -1.097 -0.517 -0.647 -1.004 -0.726   -0.334 -0.341     -0.042 -0.041
B1B95 -4.716 -1.131 -1.131 -0.518 -0.953 -0.953 -0.698 -0.479 -0.657 -1.191 -0.746 -0.821 -1.102 -0.911   -0.569 -0.516     -0.172 -0.147
B3LYP -4.608 -0.530 -0.951 -0.339 -0.747 -0.869 -0.435 -0.217 -0.392 -0.973 -0.469 -0.563 -0.883 -0.647 -0.534 -0.334 -0.319 -0.272   -0.021 -0.019
B3LYPultrafine   -0.530     -0.747 -0.869 -0.435 -0.217   -0.973 -0.469 -0.563 -0.883 -0.647   -0.334 -0.319     -0.021 -0.019
B3PW91 -4.621 -0.502 -0.937 -0.348 -0.767 -0.891 -0.536 -0.309 -0.484 -1.005 -0.578 -0.639 -0.914 -0.722   -0.388 -0.358     -0.042 -0.035
mPW1PW91 -4.641 -0.508 -0.955 -0.359 -0.790 -0.917 -0.561 -0.347 -0.524 -1.034 -0.614 -0.675 -0.942 -0.759   -0.420 -0.386     -0.054 -0.046
M06-2X -4.737 -0.604 -1.076 -0.408 -0.866 -0.985 -0.598 -0.384 -0.557 -1.101 -0.661 -0.718 -1.052 -0.815   -0.616 -0.562       -0.230
PBEPBE -4.790 -0.680 -1.078 -0.497 -0.878 -0.996 -0.547 -0.343 -0.513 -1.104 -0.575 -0.683 -1.003 -0.763   -0.297 -0.277     0.028 0.030
PBEPBEultrafine   -0.680     -0.878 -0.996 -0.547 -0.343   -1.104 -0.575 -0.683 -1.003 -0.763   -0.297 -0.277     0.028 0.030
PBE1PBE -4.734 -1.000 -1.000 -0.394 -0.827 -0.827 -0.590 -0.374 -0.553 -1.074 -0.639 -0.710 -0.984 -0.795   -0.423 -0.382     -0.053 -0.044
HSEh1PBE -4.718 -0.547 -0.994 -0.387 -0.819 -0.947 -0.576 -0.354 -0.533 -1.063 -0.621 -0.692 -0.973 -0.776   -0.411 -0.373     -0.046 -0.037
TPSSh -4.534 -0.418 -0.842 -0.278 -0.686 -0.805 -0.458 -0.255 -0.425 -0.915 -0.510 -0.571 -0.830 -0.653 -0.560 -0.460 -0.444 -0.383   -0.313 -0.071
wB97X-D -4.772 -0.595 -1.037 -0.435 -0.866 -0.992 -0.615 -0.392 -0.570 -1.111 -0.667 -0.737 -1.009 -0.826 -0.729 -0.554 -0.541 -0.477   -0.169 -0.157
B97D3 -4.561 -0.708 -1.105 -0.538 -0.919 -1.036 -0.609 -0.392 -0.565 -1.133 -0.633 -0.718 -1.019 -0.796 -0.693 -0.590 -0.546 -0.432   -0.094  
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -0.616 -1.145 -0.419 -0.951 -1.297 -0.848 -0.537 -0.989 -1.137 -0.687 -1.140 -1.360 -1.021 -0.812 -0.634 -0.558 -0.493   -0.215 -0.192
MP2=FULL   -0.617 -1.146 -0.420 -0.953 -1.308 -0.859 -0.541 -0.998 -1.151 -0.706 -1.148 -1.371 -1.048 -0.831 -0.636 -0.562 -0.494 -1.068 -0.216 -0.192
MP3         -1.045   -1.448                            
MP3=FULL         -1.047   -0.969                            
MP4   -0.716     -1.073       -1.106         -1.091              
B2PLYP   -0.646 -1.118 -0.455 -0.918 -1.099 -0.677 -0.437 -0.679 -1.125 -0.630 -0.839 -1.122 -0.855   -0.527 -0.481     -0.166 -0.152
B2PLYP=FULL   -0.646 -1.118 -0.455 -0.918 -1.101 -0.680 -0.437 -0.682 -1.129 -0.635 -0.841 -1.125 -0.862   -0.529 -0.483     -0.166 -0.153
B2PLYP=FULLultrafine   -0.646 -1.118 -0.455 -0.918 -1.101 -0.680 -0.437 -0.682 -1.129 -0.635 -0.841 -1.125 -0.862   -0.529 -0.483     -0.166 -0.153
Configuration interaction CID   -0.707 -1.239 -0.511 -1.050     -0.657     -0.823   -1.443 -1.106           -0.232 -0.209
CISD     -1.241 -0.517 -1.054     -0.660     -0.821   -1.438 -1.102           -0.229 -0.206
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.721 -1.267 -0.520 -1.072 -1.400 -0.964 -0.671 -1.089 -1.246 -0.786 -1.220 -1.446 -1.078   -0.638 -0.553     -0.202 -0.179
QCISD(T)         -1.084     -0.670     -0.751 -1.227 -1.467 -1.071   -0.613 -0.525     -0.195 -0.171
QCISD(T)=FULL         -1.085   -0.972       -0.769   -1.478 -1.097 -0.852 -0.615 -0.529 -0.458   -0.196 -0.172
Coupled Cluster CCD   -0.715 -1.265 -0.514 -1.068 -1.400 -0.972 -0.671 -1.105 -1.240 -0.800 -1.237 -1.460 -1.094   -0.665 -0.585     -0.222 -0.198
CCSD         -1.073 -1.400 -0.967 -0.671 -1.090 -1.245 -0.787 -1.220 -1.445 -1.077 -0.866 -0.640 -0.556 -0.487   -0.205 -0.182
CCSD=FULL         -1.075         -1.260 -0.806 -1.227 -1.456 -1.104 -0.884 -0.643 -0.561 -0.489   -0.205 -0.183
CCSD(T)         -1.084 -1.416 -0.963 -0.670 -1.091 -1.255 -0.752 -1.227 -1.467 -1.070 -0.833 -0.614 -0.526     -0.196 -0.172
CCSD(T)=FULL         -143.302           -0.770 -1.235 -1.478 -1.097 -0.851 -0.617 -0.531     -0.197 -0.173
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-pVDZ 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 -0.210 -0.792 -0.116 -0.670 -0.602 -0.595     -0.975
density functional BLYP                 -0.770
B1B95                 -0.948
B3LYP -0.349 -0.777 -0.077 -0.486 -0.677 -0.679     -0.690
B3LYPultrafine                 -0.690
B3PW91                 -0.763
mPW1PW91                 -0.799
M06-2X                 -0.850
PBEPBE                 -0.803
PBEPBEultrafine                 -0.803
PBE1PBE                 -0.833
HSEh1PBE                 -0.816
TPSSh                 -0.689
wB97X-D -0.446 -0.916 -0.202 -0.642 -0.738 -0.740     -0.871
B97D3                 -0.837
Moller Plesset perturbation MP2 -0.450 -0.904 -0.307 -0.752 -0.939 -0.881     -1.055
MP2=FULL                 -1.071
B2PLYP                 -0.894
B2PLYP=FULL                 -0.898
B2PLYP=FULLultrafine                 -0.898
Configuration interaction CID                 -1.143
CISD                 -1.139
Quadratic configuration interaction QCISD                 -1.115
QCISD(T)                 -1.107
QCISD(T)=FULL                 -1.122
Coupled Cluster CCD                 -1.131
CCSD                 -1.114
CCSD=FULL                 -1.128
CCSD(T)                 -1.107
CCSD(T)=FULL                 -1.121
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.