Published April 29, 2026
| Version v1.0
Dataset
Open
OPIKOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of OPIKOP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6SC01478J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.752 |
| E(S2) SA-CASSCF / eV | 5.252 |
| E(T1) SA-CASSCF / eV | 2.771 |
| E(T2) SA-CASSCF / eV | 3.776 |
| f(S1) SA-CASSCF | 2.543059049 |
| f(S2) SA-CASSCF | 4.52e-05 |
| E(S1) SC-NEVPT2 / eV | 3.205 |
| E(S2) SC-NEVPT2 / eV | 4.464 |
| E(T1) SC-NEVPT2 / eV | 2.601 |
| E(T2) SC-NEVPT2 / eV | 3.365 |
| f(S1) SC-NEVPT2 | 1.715197996 |
| f(S2) SC-NEVPT2 | 3.84e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OPIKOP |
| SMILES | COc1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(cc1)C1=CC2=C(S1)C=C(S2)c1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C46H38N2O4S2/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)43-29-45-46(53-43)30-44(54-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-30H,1-4H3 |
| Molecular Formula | C46 H38 N2 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OPIKOP&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* |