Published April 29, 2026
| Version v1.0
Dataset
Open
OPOJIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of OPOJIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0jm03774e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.326 |
| E(S2) SA-CASSCF / eV | 4.844 |
| E(T1) SA-CASSCF / eV | 2.382 |
| E(T2) SA-CASSCF / eV | 3.707 |
| f(S1) SA-CASSCF | 1.550205527 |
| f(S2) SA-CASSCF | 0.334394914 |
| E(S1) SC-NEVPT2 / eV | 2.827 |
| E(S2) SC-NEVPT2 / eV | 3.623 |
| E(T1) SC-NEVPT2 / eV | 2.068 |
| E(T2) SC-NEVPT2 / eV | 3.273 |
| f(S1) SC-NEVPT2 | 1.013254159 |
| f(S2) SC-NEVPT2 | 0.250086044 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OPOJIN |
| SMILES | CCCCN(CCCC)c1ccc(cc1)C=CC1=C(C#N)C(OC1(C)C)=C(C#N)C(=O)OC(C)(C)C |
| InChI | InChI=1S/C30H39N3O3/c1-8-10-18-33(19-11-9-2)23-15-12-22(13-16-23)14-17-26-24(20-31)27(35-30(26,6)7)25(21-32)28(34)36-29(3,4)5/h12-17H,8-11,18-19H2,1-7H3 |
| Molecular Formula | C30 H39 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OPOJIN&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* |