Published April 29, 2026
| Version v1.0
Dataset
Open
IHUREK
Description
Excited state energies, ORCA output file and optimised ground state geometry of IHUREK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2015.02.072 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.731 |
| E(S2) SA-CASSCF / eV | 5.059 |
| E(T1) SA-CASSCF / eV | 2.965 |
| E(T2) SA-CASSCF / eV | 4.169 |
| f(S1) SA-CASSCF | 0.412683383 |
| f(S2) SA-CASSCF | 1.338010983 |
| E(S1) SC-NEVPT2 / eV | 3.3 |
| E(S2) SC-NEVPT2 / eV | 3.338 |
| E(T1) SC-NEVPT2 / eV | 2.29 |
| E(T2) SC-NEVPT2 / eV | 3.322 |
| f(S1) SC-NEVPT2 | 0.291182406 |
| f(S2) SC-NEVPT2 | 0.872698272 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IHUREK |
| SMILES | COc1ccc2cc(ccc2c1)C(=O)C=Cc1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C30H20O2/c1-32-26-14-11-23-17-25(10-9-24(23)18-26)28(31)16-13-19-5-6-22-8-7-20-3-2-4-21-12-15-27(19)30(22)29(20)21/h2-18H,1H3 |
| Molecular Formula | C30 H20 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IHUREK&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* |