Published April 29, 2026
| Version v1.0
Dataset
Open
GOQSIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of GOQSIO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(65.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a809132c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.36 |
| E(S2) SA-CASSCF / eV | 6.908 |
| E(T1) SA-CASSCF / eV | 3.568 |
| E(T2) SA-CASSCF / eV | 3.795 |
| f(S1) SA-CASSCF | 5.47e-05 |
| f(S2) SA-CASSCF | 0.062629605 |
| E(S1) SC-NEVPT2 / eV | 2.583 |
| E(S2) SC-NEVPT2 / eV | 5.477 |
| E(T1) SC-NEVPT2 / eV | 3.388 |
| E(T2) SC-NEVPT2 / eV | 3.878 |
| f(S1) SC-NEVPT2 | 2.64e-05 |
| f(S2) SC-NEVPT2 | 0.049657996 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GOQSIO |
| SMILES | CCC1SC2=C(SC1CC)SC(S2)=C1SC2=C(SC(CC)C(CC)S2)S1 |
| InChI | InChI=1S/C18H24S8/c1-5-9-10(6-2)20-14-13(19-9)23-17(24-14)18-25-15-16(26-18)22-12(8-4)11(7-3)21-15/h9-12H,5-8H2,1-4H3 |
| Molecular Formula | C18 H24 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GOQSIO&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* |