Published April 29, 2026
| Version v1.0
Dataset
Open
BIZKUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIZKUR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(108.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270108005933 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.378 |
| E(S2) SA-CASSCF / eV | 6.135 |
| E(T1) SA-CASSCF / eV | 3.426 |
| E(T2) SA-CASSCF / eV | 3.597 |
| f(S1) SA-CASSCF | 0.000463783 |
| f(S2) SA-CASSCF | 0.052444809 |
| E(S1) SC-NEVPT2 / eV | 2.714 |
| E(S2) SC-NEVPT2 / eV | 4.388 |
| E(T1) SC-NEVPT2 / eV | 3.388 |
| E(T2) SC-NEVPT2 / eV | 3.443 |
| f(S1) SC-NEVPT2 | 0.000234029 |
| f(S2) SC-NEVPT2 | 0.037509784 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIZKUR |
| SMILES | COCCOCOCC1(COCOCCOC)CSC2=C(SC1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C21H30O6S8/c1-22-3-5-24-13-26-9-21(10-27-14-25-6-4-23-2)11-30-17-18(31-12-21)35-20(34-17)19-32-15-16(33-19)29-8-7-28-15/h3-14H2,1-2H3 |
| Molecular Formula | C21 H30 O6 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIZKUR&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* |