Published April 29, 2026
| Version v1.0
Dataset
Open
OXOGEP02
Description
Excited state energies, ORCA output file and optimised ground state geometry of OXOGEP02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(44.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6CC07769B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.198 |
| E(S2) SA-CASSCF / eV | 5.938 |
| E(T1) SA-CASSCF / eV | 3.239 |
| E(T2) SA-CASSCF / eV | 3.804 |
| f(S1) SA-CASSCF | 0.107552152 |
| f(S2) SA-CASSCF | 0.839215703 |
| E(S1) SC-NEVPT2 / eV | 3.769 |
| E(S2) SC-NEVPT2 / eV | 3.839 |
| E(T1) SC-NEVPT2 / eV | 2.941 |
| E(T2) SC-NEVPT2 / eV | 3.679 |
| f(S1) SC-NEVPT2 | 0.079435561 |
| f(S2) SC-NEVPT2 | 0.53265128 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OXOGEP02 |
| SMILES | COC(=O)c1cc(C=C2SC(=C(SC)S2)SC)cc(c1)C(=O)OC |
| InChI | InChI=1S/C16H16O4S4/c1-19-13(17)10-5-9(6-11(8-10)14(18)20-2)7-12-23-15(21-3)16(22-4)24-12/h5-8H,1-4H3 |
| Molecular Formula | C16 H16 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OXOGEP02&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* |