III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for HNS (Sulfur imide)
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
composite | G2 | 1.270 |
---|---|---|
G3 | 1.356 | |
G3B3 | 1.305 | |
CBS-Q | 1.408 |
Electron Affinities in eV
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.708 | 1.519 | 0.820 | 1.783 | 0.960 | 0.953 | 1.309 | 1.174 | 1.176 | 0.813 | 0.787 | 0.961 | 1.058 | 1.321 | 1.214 | 1.182 | 1.214 | ||
density functional | LSDA | -3.640 | 1.093 | 1.093 | 1.857 | 1.410 | 1.414 | 1.731 | 1.739 | 1.352 | 1.241 | 1.642 | 2.046 | 1.998 | ||||||
BLYP | -4.088 | 0.851 | 0.508 | 1.250 | 0.809 | 0.811 | 1.468 | 1.166 | 1.171 | 0.750 | 0.625 | 1.035 | ||||||||
B1B95 | -3.734 | 0.719 | 1.483 | 0.952 | 0.952 | 1.444 | 1.205 | 1.211 | 0.880 | 0.800 | 1.089 | 1.471 | 1.408 | |||||||
B3LYP | -3.704 | 1.226 | 0.823 | 1.595 | 1.096 | 1.097 | 1.660 | 1.402 | 1.407 | 1.025 | 0.923 | 1.274 | 1.413 | 1.686 | 1.627 | 1.608 | ||||
B3LYPultrafine | 1.097 | |||||||||||||||||||
B3PW91 | -3.631 | 1.340 | 0.930 | 1.666 | 1.166 | 1.168 | 1.638 | 1.412 | 1.418 | 1.095 | 1.017 | 1.311 | ||||||||
mPW1PW91 | -3.605 | 0.947 | 1.691 | 1.177 | 1.178 | 1.645 | 1.417 | 1.422 | 1.103 | 1.029 | 1.310 | 1.676 | 1.612 | |||||||
M06-2X | 0.814 | 1.461 | ||||||||||||||||||
PBEPBE | -3.987 | 1.041 | 0.687 | 1.406 | 0.960 | 0.963 | 1.543 | 1.263 | 1.268 | 0.904 | 0.796 | 1.150 | 1.576 | 1.531 | ||||||
TPSSh | 1.042 | |||||||||||||||||||
wB97X-D | 0.873 | 1.118 | 1.599 | 1.364 | 1.403 | 1.599 | 1.243 | 1.543 | ||||||||||||
B97D3 | 1.070 | 0.956 | 1.517 | 1.266 | 1.455 | 1.295 | 1.143 | 1.498 | 1.506 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -5.698 | 0.058 | -0.162 | 0.408 | 0.172 | 0.191 | 0.738 | 0.436 | 0.463 | 0.440 | 0.109 | 0.675 | 1.032 | 1.104 | |||||
MP2=FULL | -5.706 | 0.055 | -0.167 | 0.405 | 0.166 | 0.184 | 0.732 | 0.432 | 0.459 | 0.428 | 0.104 | 0.666 | 1.026 | 1.095 | ||||||
MP3 | 0.392 | |||||||||||||||||||
MP4 | 0.110 | 0.195 | 0.479 | 0.714 | ||||||||||||||||
B2PLYP=FULLultrafine | 0.757 | 0.622 | 1.035 | 1.419 | ||||||||||||||||
Configuration interaction | CID | 0.567 | 0.172 | 0.938 | 0.478 | 0.722 | ||||||||||||||
CISD | 0.580 | 0.187 | 0.968 | 0.497 | 0.740 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.473 | 0.099 | 0.913 | 0.459 | 0.476 | 1.018 | 0.715 | 0.747 | 0.720 | 0.395 | 0.949 | 1.322 | 1.352 | ||||||
QCISD(T) | 0.328 | 0.256 | 0.849 | |||||||||||||||||
Coupled Cluster | CCD | 0.398 | 0.030 | 0.782 | 0.362 | 0.380 | 0.888 | 0.621 | 0.650 | 0.630 | 0.299 | 0.858 | 1.189 | 1.243 | ||||||
CCSD | 0.444 | 0.380 | 0.937 | |||||||||||||||||
CCSD(T) | 0.325 | 0.252 | 0.846 | 1.102 | 1.234 | 1.292 | ||||||||||||||
CCSD(T)=FULL | 0.318 | 0.247 | 0.833 | 1.226 | 1.276 | |||||||||||||||
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 | daug-cc-pVTZ |
Electron Affinities in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.908 | 1.128 | 1.953 | 1.168 | 1.680 | 1.564 | 0.969 | ||
density functional | B3LYP | 1.837 | 1.352 | 1.861 | 1.389 | 1.593 | 1.473 | 1.326 | ||
PBEPBE | 1.208 | |||||||||
Moller Plesset perturbation | MP2 | 0.606 | 0.452 | 0.654 | 0.506 | 0.351 | 0.257 | 0.764 |