Published April 29, 2026
| Version v1.0
Dataset
Open
YESBIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of YESBIK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(103.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201701577 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.33 |
| E(S2) SA-CASSCF / eV | 6.569 |
| E(T1) SA-CASSCF / eV | 3.793 |
| E(T2) SA-CASSCF / eV | 4.513 |
| f(S1) SA-CASSCF | 0.066985439 |
| f(S2) SA-CASSCF | 0.427529601 |
| E(S1) SC-NEVPT2 / eV | 4.364 |
| E(S2) SC-NEVPT2 / eV | 4.438 |
| E(T1) SC-NEVPT2 / eV | 3.649 |
| E(T2) SC-NEVPT2 / eV | 4.12 |
| f(S1) SC-NEVPT2 | 0.055775265 |
| f(S2) SC-NEVPT2 | 0.284018876 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YESBIK |
| SMILES | CC(C)(C)c1cc(CSCc2ccccc2)c(O)c(C=Nc2ccc(Nc3ccccc3)cc2)c1 |
| InChI | InChI=1S/C31H32N2OS/c1-31(2,3)26-18-24(30(34)25(19-26)22-35-21-23-10-6-4-7-11-23)20-32-27-14-16-29(17-15-27)33-28-12-8-5-9-13-28/h4-20,33-34H,21-22H2,1-3H3 |
| Molecular Formula | C31 H32 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YESBIK&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* |