Published April 29, 2026
| Version v1.0
Dataset
Open
KEPDUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEPDUE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270189011510 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.198 |
| E(S2) SA-CASSCF / eV | 5.892 |
| E(T1) SA-CASSCF / eV | 2.842 |
| E(T2) SA-CASSCF / eV | 3.853 |
| f(S1) SA-CASSCF | 0.038191195 |
| f(S2) SA-CASSCF | 0.358306961 |
| E(S1) SC-NEVPT2 / eV | 3.678 |
| E(S2) SC-NEVPT2 / eV | 4.376 |
| E(T1) SC-NEVPT2 / eV | 2.671 |
| E(T2) SC-NEVPT2 / eV | 3.646 |
| f(S1) SC-NEVPT2 | 0.032157337 |
| f(S2) SC-NEVPT2 | 0.223654787 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEPDUE |
| SMILES | COC1=CC=C(C=CC1=O)c1ccc(OC)c(OC)c1 |
| InChI | InChI=1S/C16H16O4/c1-18-14-8-5-11(4-7-13(14)17)12-6-9-15(19-2)16(10-12)20-3/h4-10H,1-3H3 |
| Molecular Formula | C16 H16 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEPDUE&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* |