Published April 29, 2026
| Version v1.0
Dataset
Open
UVEYOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of UVEYOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm102128g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.759 |
| E(S2) SA-CASSCF / eV | 4.801 |
| E(T1) SA-CASSCF / eV | 2.475 |
| E(T2) SA-CASSCF / eV | 3.15 |
| f(S1) SA-CASSCF | 3.72e-06 |
| f(S2) SA-CASSCF | 2.613585707 |
| E(S1) SC-NEVPT2 / eV | 2.628 |
| E(S2) SC-NEVPT2 / eV | 4.277 |
| E(T1) SC-NEVPT2 / eV | 2.371 |
| E(T2) SC-NEVPT2 / eV | 2.974 |
| f(S1) SC-NEVPT2 | 3.34e-06 |
| f(S2) SC-NEVPT2 | 1.430581307 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UVEYOK |
| SMILES | CCCCC1=C(SC(=C1CCCC)C1=CC=C(S1)C#CC1=CC=C(S1)C1=C(CCCC)C(=C(S1)C1=CC=CS1)CCCC)C1=CC=CS1 |
| InChI | InChI=1S/C42H46S6/c1-5-9-15-31-33(17-11-7-3)41(47-39(31)35-19-13-27-43-35)37-25-23-29(45-37)21-22-30-24-26-38(46-30)42-34(18-12-8-4)32(16-10-6-2)40(48-42)36-20-14-28-44-36/h13-14,19-20,23-28H,5-12,15-18H2,1-4H3 |
| Molecular Formula | C42 H46 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UVEYOK&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* |