Published April 29, 2026
| Version v1.0
Dataset
Open
HOCLUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOCLUH. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2008.04.060 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.54 |
| E(S2) SA-CASSCF / eV | 5.035 |
| E(T1) SA-CASSCF / eV | 2.647 |
| E(T2) SA-CASSCF / eV | 3.3 |
| f(S1) SA-CASSCF | 7.95e-05 |
| f(S2) SA-CASSCF | 0.255110773 |
| E(S1) SC-NEVPT2 / eV | 3.595 |
| E(S2) SC-NEVPT2 / eV | 3.942 |
| E(T1) SC-NEVPT2 / eV | 2.579 |
| E(T2) SC-NEVPT2 / eV | 3.399 |
| f(S1) SC-NEVPT2 | 8.07e-05 |
| f(S2) SC-NEVPT2 | 0.199713255 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOCLUH |
| SMILES | COC12OC3(C)C(C1C(=O)OC(C)C2C)C1=COC(=CC1=C(Cl)C3=O)C=CC(C)C(C)O |
| InChI | InChI=1S/C24H29ClO7/c1-11(13(3)26)7-8-15-9-16-17(10-30-15)18-19-22(28)31-14(4)12(2)24(19,29-6)32-23(18,5)21(27)20(16)25/h7-14,18-19,26H,1-6H3 |
| Molecular Formula | C24 H29 Cl1 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOCLUH&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* |