Published April 29, 2026
| Version v1.0
Dataset
Open
JAYQUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAYQUV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/(SICI)1521-3773(19990315)38:6<810::AID-ANIE810>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.524 |
| E(S2) SA-CASSCF / eV | 4.61 |
| E(T1) SA-CASSCF / eV | 3.869 |
| E(T2) SA-CASSCF / eV | 3.872 |
| f(S1) SA-CASSCF | 0.00322669 |
| f(S2) SA-CASSCF | 3e-09 |
| E(S1) SC-NEVPT2 / eV | 2.855 |
| E(S2) SC-NEVPT2 / eV | 2.869 |
| E(T1) SC-NEVPT2 / eV | 3.019 |
| E(T2) SC-NEVPT2 / eV | 3.385 |
| f(S1) SC-NEVPT2 | 0.002046507 |
| f(S2) SC-NEVPT2 | 2e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAYQUV |
| SMILES | C1CSC(S1)=C1SC2=C(S1)SC(S2)=C1SCCS1 |
| InChI | InChI=1S/C10H8S8/c1-2-12-5(11-1)7-15-9-10(16-7)18-8(17-9)6-13-3-4-14-6/h1-4H2 |
| Molecular Formula | C10 H8 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAYQUV&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* |