Published April 29, 2026
| Version v1.0
Dataset
Open
VUKQIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUKQIC. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 4.673 |
| E(S2) SA-CASSCF / eV | 6.07 |
| E(T1) SA-CASSCF / eV | 4.139 |
| E(T2) SA-CASSCF / eV | 4.261 |
| f(S1) SA-CASSCF | 0.001350675 |
| f(S2) SA-CASSCF | 1.4e-08 |
| E(S1) SC-NEVPT2 / eV | 2.412 |
| E(S2) SC-NEVPT2 / eV | 3.659 |
| E(T1) SC-NEVPT2 / eV | 2.263 |
| E(T2) SC-NEVPT2 / eV | 3.471 |
| f(S1) SC-NEVPT2 | 0.000697313 |
| f(S2) SC-NEVPT2 | 9e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUKQIC |
| SMILES | CCC(C)(C)C1CC2=C(C1)SC(S2)=C1SC2=C(CC(C2)C(C)(C)CC)S1 |
| InChI | InChI=1S/C22H32S4/c1-7-21(3,4)13-9-15-16(10-13)24-19(23-15)20-25-17-11-14(12-18(17)26-20)22(5,6)8-2/h13-14H,7-12H2,1-6H3 |
| Molecular Formula | C22 H32 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUKQIC&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* |