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 S (Sulfur atom)

Experimental Electron Affinity is 2.077103 ± 0.000003 eV
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 G1 1.956
G2MP2 1.977
G2 2.003
G3 2.065
G3B3 2.079
G3MP2 2.076
G4 2.040
CBS-Q 2.090

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 daug-cc-pVTZ
hartree fock HF -6.971 0.360 0.337 0.547 0.532 0.532 0.899 0.908 0.908 0.528 0.633 0.278 0.617 0.759 0.921 0.890 0.885 0.890
ROHF   0.365 0.356 0.554 0.554 0.554 0.918 0.932 0.931   0.654 0.292 0.639 0.781 0.935 0.909 0.905 0.909
density functional LSDA -5.048 4.749 2.062 2.300 2.268 2.300 2.855 2.850 2.850 2.245 2.529 2.005 2.461   2.832 2.874   2.877
SVWN   2.075     2.330 2.297 2.855 2.850 2.850 2.305 2.529 2.005 2.520   2.870 2.874   2.877
BLYP -5.865 1.236 1.238 1.478 1.491 1.491 2.135 2.099 2.062 1.477 1.704 1.189 1.689   2.131 2.128   2.138
B1B95 -5.708 3.691 1.320 1.536 1.531 1.517 2.015 1.994 2.000 1.520 1.693 1.272 1.681   2.036 2.010   2.014
B3LYP -5.639 1.436 1.419 1.656 1.651 1.651 2.195 2.176 2.176 1.658 1.851 1.366 1.838 2.010 2.213 2.206 2.203 2.209
B3LYPultrafine   1.436     1.651 1.651 2.195 2.176     1.851 1.366 1.838   2.213 2.206   2.209
B3PW91 -5.543 1.510 1.487 1.688 1.682 1.682 2.125 2.123 2.123 1.683 1.842 1.429 1.830   2.149 2.133   2.136
mPW1PW91 -5.578 1.490 1.449 1.647 1.658 1.658 2.096 2.084 2.066 1.640 1.790 1.408 1.795   2.107 2.084   2.088
M06-2X -5.679 1.403 1.405 1.652 1.647 1.647 2.104 2.109 2.109 1.650 1.826 1.372 1.813   2.102 2.112   2.114
PBEPBE -5.696 1.403 1.379 1.610 1.603 1.603 2.157 2.116 2.116 1.606 1.790 1.324 1.775   2.178 2.166   2.174
PBEPBEultrafine   1.403     1.603 1.603 2.157 2.116     1.790 1.324 1.775   2.178 2.166   2.174
PBE1PBE -5.647 3.800 1.418 1.625 1.617 1.617 2.066 2.055 2.055 1.618 1.765 1.360 1.752   2.087 2.069   2.071
HSEh1PBE -5.655 1.432 1.410 1.616 1.608 1.608 2.063 2.058 2.058 1.610 1.766 1.353 1.752   2.090 2.069   2.071
TPSSh -5.671 1.427 1.402 1.617 1.608 1.608 2.054 2.050 2.050 1.607 1.770 1.358 1.757 1.895 2.083 2.066 2.061 2.071
wB97X-D -5.557 1.554 1.535 1.717 1.708 1.708 2.167 2.156 2.156 1.718 2960.989 1.469 1.854 2.012 2.209 2.171 2.166 2.171
B97D3   -2947.268     -2959.075   -2958.717   -2959.074             -2958.867   2.083
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -6.971 0.662 0.718 0.908 0.959 0.959 1.445 1.429 1.429 1.358 1.150 0.798 1.502 1.805 1.796 1.934 2.017 1.938
MP2=FULL -6.974 0.666 0.720 0.912 0.962 0.962 1.448 1.432 1.432 1.362 1.151 0.802 1.504 1.807 1.800 1.937 2.019 1.941
ROMP2 -6.971 4.518 0.712 0.912 0.954 0.954 1.437 1.425 1.425 1.348 1.144 0.791 1.493   1.787     1.928
MP3         0.932   0.889       1.113 0.762 1.500         1.925
MP3=FULL   0.690 0.678 0.949 0.931 0.931 1.413 1.387 1.387 1.356 1.109 0.763 1.495   1.775 1.918   1.920
MP4   0.694     0.929       1.405   1.111 0.742 1.509   1.784 1.958   1.962
MP4=FULL   0.695     0.929       1.407     0.743 1.507   1.786 1.958   1.962
B2PLYP -6.126 1.129 1.131 1.357 1.365 1.365 1.882 1.863 1.863 1.498 1.553 1.120 1.659   2.010 2.048   2.051
B2PLYP=FULL -6.127 1.130 1.132 1.358 1.366 1.366 1.883 1.864 1.864 1.499 1.553 1.121 1.659   2.012 2.049   2.052
B2PLYP=FULLultrafine -6.126 1.027 1.011 1.234 1.227 1.227 1.691 1.687 1.687 1.231 1.384 0.955 1.371   1.709 1.694   1.695
Configuration interaction CID   0.686 0.634 0.945 0.880     1.324                   1.757
CISD   0.685 0.636 0.944 0.878     1.328                   1.753
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.698 0.666 0.961 0.915 0.915 1.413 1.377 1.377 1.320 1.094 0.736 1.460   1.735 1.866   1.869
QCISD(T)         0.926     1.407     1.109 0.736 1.499   1.785 1.948   1.952
QCISD(T)=FULL         0.927   1.450         0.738 1.498 1.826 1.787 1.948 2.035 1.952
QCISD(TQ)         0.925   1.449         0.735 1.498 1.827 1.787 1.947 2.033  
QCISD(TQ)=FULL         0.926   1.449         0.737 1.496 1.826 1.788 1.946 2.032  
Coupled Cluster CCD   0.699 0.663 0.962 0.916 0.916 1.396 1.370 1.370 1.323 1.092 0.736 1.463   1.729 1.867   1.869
CCSD         0.914         1.320 1.092 0.734 1.460 1.761 1.732 1.865 1.945 1.868
CCSD=FULL         0.914         1.321 1.089 0.736 1.458 1.758 1.732 1.863 1.942 1.866
CCSD(T)         0.926 0.926   1.406     1.108 0.735 1.499 1.828 1.784 1.948 2.036 1.952
CCSD(T)=FULL         0.927           1.106 0.737 1.498 1.827 1.785 1.948 2.035 1.952
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 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
hartree fock HF 0.645 0.629 0.704 0.687 0.311 0.188
density functional B3LYP 1.810 1.805 1.830 1.825 1.420 1.297
wB97X-D 1.824 1.819 1.864 1.859 1.500 1.405
Moller Plesset perturbation MP2 0.966 1.108 1.087 1.208 0.532 0.473
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.