Published April 29, 2026
| Version v1.0
Dataset
Open
PIMKED
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIMKED. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3CC47577H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.257 |
| E(S2) SA-CASSCF / eV | 5.337 |
| E(T1) SA-CASSCF / eV | 3.44 |
| E(T2) SA-CASSCF / eV | 4.134 |
| f(S1) SA-CASSCF | 0.03753046 |
| f(S2) SA-CASSCF | 1.04308852 |
| E(S1) SC-NEVPT2 / eV | 3.823 |
| E(S2) SC-NEVPT2 / eV | 3.931 |
| E(T1) SC-NEVPT2 / eV | 2.848 |
| E(T2) SC-NEVPT2 / eV | 3.291 |
| f(S1) SC-NEVPT2 | 0.027293315 |
| f(S2) SC-NEVPT2 | 0.768134496 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIMKED |
| SMILES | CCCCCCCCCCc1ccc2cc3c(Oc4cc5cc(CCCCCCCCCC)ccc5cc34)cc2c1 |
| InChI | InChI=1S/C40H52O/c1-3-5-7-9-11-13-15-17-19-31-21-23-33-27-37-38-28-34-24-22-32(20-18-16-14-12-10-8-6-4-2)26-36(34)30-40(38)41-39(37)29-35(33)25-31/h21-30H,3-20H2,1-2H3 |
| Molecular Formula | C40 H52 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIMKED&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* |