Published April 29, 2026
| Version v1.0
Dataset
Open
PURKIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of PURKIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(73.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.5b00969 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.311 |
| E(S2) SA-CASSCF / eV | 5.547 |
| E(T1) SA-CASSCF / eV | 2.167 |
| E(T2) SA-CASSCF / eV | 2.496 |
| f(S1) SA-CASSCF | 0.000339297 |
| f(S2) SA-CASSCF | 0.514638372 |
| E(S1) SC-NEVPT2 / eV | 2.586 |
| E(S2) SC-NEVPT2 / eV | 3.756 |
| E(T1) SC-NEVPT2 / eV | 2.466 |
| E(T2) SC-NEVPT2 / eV | 2.903 |
| f(S1) SC-NEVPT2 | 0.000379626 |
| f(S2) SC-NEVPT2 | 0.34846038 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PURKIY |
| SMILES | OC1(C2CC3CC(C2)CC1C3)C(=Se )N(Cc1ccccc1)Cc1ccccc1 |
| InChI | InChI=1S/C25H29NOSe/c27-25(22-12-20-11-21(14-22)15-23(25)13-20)24(28)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-10,20-23,27H,11-17H2 |
| Molecular Formula | C25 H29 N1 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PURKIY&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* |