Published April 29, 2026
| Version v1.0
Dataset
Open
KUCYOY02
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUCYOY02. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo502760e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.143 |
| E(S2) SA-CASSCF / eV | 5.672 |
| E(T1) SA-CASSCF / eV | 2.659 |
| E(T2) SA-CASSCF / eV | 3.606 |
| f(S1) SA-CASSCF | 0.070887674 |
| f(S2) SA-CASSCF | 1.205344303 |
| E(S1) SC-NEVPT2 / eV | 3.56 |
| E(S2) SC-NEVPT2 / eV | 4.872 |
| E(T1) SC-NEVPT2 / eV | 2.737 |
| E(T2) SC-NEVPT2 / eV | 3.626 |
| f(S1) SC-NEVPT2 | 0.067161977 |
| f(S2) SC-NEVPT2 | 0.756632901 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUCYOY02 |
| SMILES | O=CC1=CC=C(S1)c1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C31H22OS/c32-22-28-20-21-29(33-28)23-16-18-27(19-17-23)31(26-14-8-3-9-15-26)30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-22H |
| Molecular Formula | C31 H22 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUCYOY02&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* |