XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for S2 (Sulfur diatomic)
Experimental Ionization Energy is 9.356 ± 0.002 eVPlease note! These calculated ionizataion 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.
Ionization Energies in eV
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 9.288 |
G3 | 9.389 | |
G3B3 | 9.362 | |
G4 | 9.349 | |
CBS-Q | 9.434 |
Ionization Energies 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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.590 | 10.434 | 9.478 | 10.331 | 9.466 | 9.466 | 9.454 | 9.410 | 9.410 | 9.278 | 9.377 | 9.391 | 9.274 | 9.251 | 9.407 | 9.288 | 9.256 | 9.306 | 9.231 | 9.245 | 9.287 | |
density functional | LSDA | 6.914 | 3.381 | 10.054 | 10.503 | 10.038 | 10.038 | 10.051 | 10.024 | 10.024 | 9.925 | 9.992 | 9.956 | 10.032 | |||||||||
BLYP | 6.241 | 9.893 | 9.348 | 9.809 | 9.362 | 9.362 | 9.399 | 9.383 | 9.384 | 9.253 | 9.292 | 9.282 | 9.255 | ||||||||||
B1B95 | 6.717 | 9.580 | 10.125 | 9.540 | 9.556 | 9.563 | 9.534 | 9.534 | 9.427 | 9.512 | 9.418 | 9.414 | 9.530 | 9.443 | 9.420 | 9.433 | 9.445 | ||||||
B3LYP | 6.686 | 10.310 | 9.678 | 10.215 | 9.681 | 9.681 | 9.700 | 9.674 | 9.674 | 9.552 | 9.649 | 9.616 | 9.571 | 9.554 | 9.665 | 9.583 | 9.560 | 9.539 | 9.552 | ||||
B3LYPultrafine | 9.681 | 9.584 | |||||||||||||||||||||
B3PW91 | 6.818 | 10.425 | 9.782 | 10.288 | 9.746 | 9.746 | 9.745 | 9.714 | 9.714 | 9.615 | 9.712 | 9.624 | 9.593 | ||||||||||
mPW1PW91 | 6.854 | 10.429 | 9.795 | 10.326 | 9.733 | 9.733 | 9.734 | 9.708 | 9.737 | 9.628 | 9.694 | 9.607 | 9.605 | ||||||||||
M06-2X | 9.716 | 9.706 | 9.537 | 9.525 | |||||||||||||||||||
PBEPBE | 6.443 | 10.105 | 9.546 | 9.997 | 9.537 | 9.537 | 9.555 | 9.541 | 9.541 | 9.427 | 9.485 | 9.444 | 9.417 | ||||||||||
PBE1PBE | 9.738 | ||||||||||||||||||||||
HSEh1PBE | 10.411 | 9.727 | 9.683 | 9.604 | 9.572 | ||||||||||||||||||
TPSSh | 9.675 | 9.676 | 9.550 | 9.561 | |||||||||||||||||||
wB97X-D | 9.763 | 9.730 | 9.728 | 9.685 | 9.675 | 10.889 | 9.585 | 9.589 | |||||||||||||||
B97D3 | 10.152 | 9.542 | 9.559 | 9.546 | 9.440 | 9.514 | 9.447 | 9.460 | 9.460 | ||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.620 | 8.948 | 8.881 | 8.931 | 8.930 | 8.931 | 8.911 | 8.911 | 9.202 | 8.964 | 9.025 | 9.220 | 9.280 | 9.196 | 9.274 | 9.303 | 9.204 | 9.259 | ||||
MP2=FULL | 8.938 | 8.873 | 8.920 | 8.920 | 8.920 | 8.904 | 8.904 | 9.191 | 9.018 | 9.206 | 9.269 | 9.291 | 8.987 | 9.189 | 9.239 | ||||||||
MP3 | 9.072 | ||||||||||||||||||||||
MP3=FULL | 9.063 | 9.061 | |||||||||||||||||||||
MP4 | 9.288 | 8.906 | 8.877 | 9.234 | 9.215 | ||||||||||||||||||
B2PLYP | 9.358 | 9.382 | |||||||||||||||||||||
B2PLYP=FULLultrafine | 9.355 | 9.344 | 9.378 | 9.405 | |||||||||||||||||||
Configuration interaction | CID | 9.694 | 9.152 | 9.582 | 9.137 | 9.106 | 9.325 | ||||||||||||||||
CISD | 9.683 | 9.141 | 9.578 | 9.126 | 9.098 | 9.319 | |||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.506 | 9.038 | 9.418 | 9.028 | 9.028 | 9.030 | 9.007 | 9.007 | 9.318 | 9.110 | 9.342 | 9.316 | ||||||||||
QCISD(T) | 8.938 | 9.012 | 9.272 | 9.217 | 9.343 | 9.250 | |||||||||||||||||
Coupled Cluster | CCD | 9.535 | 9.059 | 9.435 | 9.047 | 9.047 | 9.046 | 9.021 | 9.021 | 9.328 | 9.131 | 9.353 | 9.299 | 9.405 | 9.325 | 9.378 | |||||||
CCSD | 9.035 | ||||||||||||||||||||||
CCSD(T) | 9.017 | 9.277 | 9.221 | 9.347 | 9.254 | ||||||||||||||||||
CCSD(T)=FULL | 8.933 | 9.240 | |||||||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.384 | 9.473 | 10.335 | 9.428 | 10.517 | 10.373 | 9.220 | ||
density functional | B3LYP | 10.267 | 9.701 | 10.200 | 9.645 | 10.399 | 10.276 | 9.525 | ||
PBEPBE | 9.405 | |||||||||
Moller Plesset perturbation | MP2 | 8.910 | 9.053 | 8.895 | 9.032 | 9.195 |