Published April 29, 2026
| Version v1.0
Dataset
Open
VUKQEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUKQEY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b907592e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.672 |
| E(S2) SA-CASSCF / eV | 6.071 |
| E(T1) SA-CASSCF / eV | 4.104 |
| E(T2) SA-CASSCF / eV | 4.225 |
| f(S1) SA-CASSCF | 0.001362724 |
| f(S2) SA-CASSCF | 9.9e-08 |
| E(S1) SC-NEVPT2 / eV | 2.42 |
| E(S2) SC-NEVPT2 / eV | 3.666 |
| E(T1) SC-NEVPT2 / eV | 2.27 |
| E(T2) SC-NEVPT2 / eV | 3.444 |
| f(S1) SC-NEVPT2 | 0.000705772 |
| f(S2) SC-NEVPT2 | 6e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUKQEY |
| SMILES | CCCCCC1CC2=C(C1)SC(S2)=C1SC2=C(CC(CCCCC)C2)S1 |
| InChI | InChI=1S/C22H32S4/c1-3-5-7-9-15-11-17-18(12-15)24-21(23-17)22-25-19-13-16(10-8-6-4-2)14-20(19)26-22/h15-16H,3-14H2,1-2H3 |
| Molecular Formula | C22 H32 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUKQEY&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* |