Published April 29, 2026
| Version v1.0
Dataset
Open
JIYHIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of JIYHIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ac983a2097a0566811aaa96613330741
|
17.1 MB | Download |
|
md5:b0fa479c940dba9874e07b33d2d61dcc
|
1.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b717621j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.478 |
| E(S2) SA-CASSCF / eV | 6.298 |
| E(T1) SA-CASSCF / eV | 3.487 |
| E(T2) SA-CASSCF / eV | 4.286 |
| f(S1) SA-CASSCF | 0.001909985 |
| f(S2) SA-CASSCF | 0.600054284 |
| E(S1) SC-NEVPT2 / eV | 2.407 |
| E(S2) SC-NEVPT2 / eV | 3.926 |
| E(T1) SC-NEVPT2 / eV | 2.314 |
| E(T2) SC-NEVPT2 / eV | 3.051 |
| f(S1) SC-NEVPT2 | 0.001026862 |
| f(S2) SC-NEVPT2 | 0.374029912 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JIYHIJ |
| SMILES | CC1=CSC(S1)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C9H8O2S4/c1-5-4-12-8(13-5)9-14-6-7(15-9)11-3-2-10-6/h4H,2-3H2,1H3 |
| Molecular Formula | C9 H8 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JIYHIJ&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |