Published April 29, 2026
| Version v1.0
Dataset
Open
FOFQIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOFQIA. Full dataset available here: BenchmarkSet1500.csv.
Files
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(47.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-1999-3473 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.636 |
| E(S2) SA-CASSCF / eV | 5.505 |
| E(T1) SA-CASSCF / eV | 3.31 |
| E(T2) SA-CASSCF / eV | 3.538 |
| f(S1) SA-CASSCF | 0.000320737 |
| f(S2) SA-CASSCF | 0.061799408 |
| E(S1) SC-NEVPT2 / eV | 2.478 |
| E(S2) SC-NEVPT2 / eV | 3.331 |
| E(T1) SC-NEVPT2 / eV | 2.38 |
| E(T2) SC-NEVPT2 / eV | 3.157 |
| f(S1) SC-NEVPT2 | 0.000171479 |
| f(S2) SC-NEVPT2 | 0.037389646 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOFQIA |
| SMILES | CCSCC1=C(CSCC)SC(S1)=C1SC(=C(SC)S1)SC |
| InChI | InChI=1S/C14H20S8/c1-5-17-7-9-10(8-18-6-2)20-13(19-9)14-21-11(15-3)12(16-4)22-14/h5-8H2,1-4H3 |
| Molecular Formula | C14 H20 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOFQIA&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* |