Published April 29, 2026
| Version v1.0
Dataset
Open
QEYVAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEYVAR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(79.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo000936q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.096 |
| E(S2) SA-CASSCF / eV | 5.799 |
| E(T1) SA-CASSCF / eV | 3.396 |
| E(T2) SA-CASSCF / eV | 3.591 |
| f(S1) SA-CASSCF | 0.008300238 |
| f(S2) SA-CASSCF | 0.069123444 |
| E(S1) SC-NEVPT2 / eV | 2.941 |
| E(S2) SC-NEVPT2 / eV | 3.961 |
| E(T1) SC-NEVPT2 / eV | 3.299 |
| E(T2) SC-NEVPT2 / eV | 3.334 |
| f(S1) SC-NEVPT2 | 0.004789672 |
| f(S2) SC-NEVPT2 | 0.047216647 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEYVAR |
| SMILES | OCC1=C(CO)SC(S1)=C1SC2=C(SCCOCCOCCOCCOCCS2)S1 |
| InChI | InChI=1S/C18H26O6S6/c19-11-13-14(12-20)28-17(27-13)18-29-15-16(30-18)26-10-8-24-6-4-22-2-1-21-3-5-23-7-9-25-15/h19-20H,1-12H2 |
| Molecular Formula | C18 H26 O6 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEYVAR&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* |