Published April 29, 2026
| Version v1.0
Dataset
Open
BOPGUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOPGUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE01686F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.326 |
| E(S2) SA-CASSCF / eV | 5.147 |
| E(T1) SA-CASSCF / eV | 3.738 |
| E(T2) SA-CASSCF / eV | 3.897 |
| f(S1) SA-CASSCF | 0.000277111 |
| f(S2) SA-CASSCF | 0.029518265 |
| E(S1) SC-NEVPT2 / eV | 2.802 |
| E(S2) SC-NEVPT2 / eV | 3.892 |
| E(T1) SC-NEVPT2 / eV | 2.828 |
| E(T2) SC-NEVPT2 / eV | 3.318 |
| f(S1) SC-NEVPT2 | 0.00017945 |
| f(S2) SC-NEVPT2 | 0.022318764 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOPGUK |
| SMILES | O=C(OCC1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1)C1=CC=CS1 |
| InChI | InChI=1S/C16H12O2S9/c17-10(9-2-1-3-19-9)18-6-8-7-22-13-14(23-8)27-16(26-13)15-24-11-12(25-15)21-5-4-20-11/h1-3,8H,4-7H2 |
| Molecular Formula | C16 H12 O2 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOPGUK&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* |