Published April 29, 2026
| Version v1.0
Dataset
Open
SALQEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of SALQEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2004.06.064 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.675 |
| E(S2) SA-CASSCF / eV | 5.621 |
| E(T1) SA-CASSCF / eV | 2.655 |
| E(T2) SA-CASSCF / eV | 3.964 |
| f(S1) SA-CASSCF | 1.21270455 |
| f(S2) SA-CASSCF | 0.165008307 |
| E(S1) SC-NEVPT2 / eV | 2.628 |
| E(S2) SC-NEVPT2 / eV | 3.85 |
| E(T1) SC-NEVPT2 / eV | 2.197 |
| E(T2) SC-NEVPT2 / eV | 3.65 |
| f(S1) SC-NEVPT2 | 0.681807874 |
| f(S2) SC-NEVPT2 | 0.113018979 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SALQEC |
| SMILES | CCOC(=O)C12C3c4ccc(OC)cc4C(=O)C(=CC=C(c4ccc(OC)cc4)c4ccc(OC)cc4)C13COC2=O |
| InChI | InChI=1S/C34H30O8/c1-5-41-31(36)34-30-26-15-14-24(40-4)18-27(26)29(35)28(33(30,34)19-42-32(34)37)17-16-25(20-6-10-22(38-2)11-7-20)21-8-12-23(39-3)13-9-21/h6-18,30H,5,19H2,1-4H3 |
| Molecular Formula | C34 H30 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SALQEC&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* |