Published April 29, 2026
| Version v1.0
Dataset
Open
FOZQOA
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOZQOA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0690(200008)2000:16<2867::AID-EJOC2867>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.951 |
| E(S2) SA-CASSCF / eV | 6.083 |
| E(T1) SA-CASSCF / eV | 3.56 |
| E(T2) SA-CASSCF / eV | 3.747 |
| f(S1) SA-CASSCF | 0.000119215 |
| f(S2) SA-CASSCF | 0.049297707 |
| E(S1) SC-NEVPT2 / eV | 3.022 |
| E(S2) SC-NEVPT2 / eV | 4.529 |
| E(T1) SC-NEVPT2 / eV | 3.342 |
| E(T2) SC-NEVPT2 / eV | 3.674 |
| f(S1) SC-NEVPT2 | 7.28e-05 |
| f(S2) SC-NEVPT2 | 0.036701717 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOZQOA |
| SMILES | C1CC2=C(S1)SC(S2)=C1SC=CS1 |
| InChI | InChI=1S/C8H6S5/c1-2-9-6-5(1)12-8(13-6)7-10-3-4-11-7/h3-4H,1-2H2 |
| Molecular Formula | C8 H6 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOZQOA&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* |