Published April 29, 2026
| Version v1.0
Dataset
Open
BOTRUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOTRUY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270109011470 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.846 |
| E(S2) SA-CASSCF / eV | 6.022 |
| E(T1) SA-CASSCF / eV | 3.554 |
| E(T2) SA-CASSCF / eV | 3.584 |
| f(S1) SA-CASSCF | 0.002641455 |
| f(S2) SA-CASSCF | 0.100669094 |
| E(S1) SC-NEVPT2 / eV | 2.863 |
| E(S2) SC-NEVPT2 / eV | 4.368 |
| E(T1) SC-NEVPT2 / eV | 2.778 |
| E(T2) SC-NEVPT2 / eV | 3.328 |
| f(S1) SC-NEVPT2 | 0.001560617 |
| f(S2) SC-NEVPT2 | 0.073021276 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOTRUY |
| SMILES | O=C1SC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C9H4OS8/c10-9-17-7-8(18-9)16-6(15-7)5-13-3-4(14-5)12-2-1-11-3/h1-2H2 |
| Molecular Formula | C9 H4 O1 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOTRUY&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* |