Published April 29, 2026
| Version v1.0
Dataset
Open
SORGUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of SORGUD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CC07810A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.519 |
| E(S2) SA-CASSCF / eV | 5.661 |
| E(T1) SA-CASSCF / eV | 3.492 |
| E(T2) SA-CASSCF / eV | 4.305 |
| f(S1) SA-CASSCF | 1.33e-05 |
| f(S2) SA-CASSCF | 0.06658605 |
| E(S1) SC-NEVPT2 / eV | 2.558 |
| E(S2) SC-NEVPT2 / eV | 4.649 |
| E(T1) SC-NEVPT2 / eV | 2.433 |
| E(T2) SC-NEVPT2 / eV | 3.055 |
| f(S1) SC-NEVPT2 | 7.51e-06 |
| f(S2) SC-NEVPT2 | 0.054688959 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SORGUD |
| SMILES | Oc1cc2SC(Sc2cc1O)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C12H8O4S4/c13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2 |
| Molecular Formula | C12 H8 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SORGUD&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* |