Published April 29, 2026
| Version v1.0
Dataset
Open
YODHEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of YODHEF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808021375 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.43 |
| E(S2) SA-CASSCF / eV | 5.851 |
| E(T1) SA-CASSCF / eV | 3.285 |
| E(T2) SA-CASSCF / eV | 3.6 |
| f(S1) SA-CASSCF | 0.263513341 |
| f(S2) SA-CASSCF | 0.029663742 |
| E(S1) SC-NEVPT2 / eV | 4.561 |
| E(S2) SC-NEVPT2 / eV | 5.889 |
| E(T1) SC-NEVPT2 / eV | 3.27 |
| E(T2) SC-NEVPT2 / eV | 3.594 |
| f(S1) SC-NEVPT2 | 0.221307527 |
| f(S2) SC-NEVPT2 | 0.029854233 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YODHEF |
| SMILES | COc1cc(OC)c(C=CC(=O)C2=CC=CS2)cc1OC |
| InChI | InChI=1S/C16H16O4S/c1-18-13-10-15(20-3)14(19-2)9-11(13)6-7-12(17)16-5-4-8-21-16/h4-10H,1-3H3 |
| Molecular Formula | C16 H16 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YODHEF&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* |