Published April 29, 2026
| Version v1.0
Dataset
Open
LOJFEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOJFEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808038622 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.318 |
| E(S2) SA-CASSCF / eV | 5.137 |
| E(T1) SA-CASSCF / eV | 3.12 |
| E(T2) SA-CASSCF / eV | 4.041 |
| f(S1) SA-CASSCF | 0.002614292 |
| f(S2) SA-CASSCF | 2.37282346 |
| E(S1) SC-NEVPT2 / eV | 3.442 |
| E(S2) SC-NEVPT2 / eV | 3.703 |
| E(T1) SC-NEVPT2 / eV | 2.718 |
| E(T2) SC-NEVPT2 / eV | 3.386 |
| f(S1) SC-NEVPT2 | 0.002083511 |
| f(S2) SC-NEVPT2 | 1.710490031 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOJFEW |
| SMILES | c1ccc(cc1)c1ccc(cc1)C=NN=Cc1ccc(cc1)c1ccccc1 |
| InChI | InChI=1S/C26H20N2/c1-3-7-23(8-4-1)25-15-11-21(12-16-25)19-27-28-20-22-13-17-26(18-14-22)24-9-5-2-6-10-24/h1-20H |
| Molecular Formula | C26 H20 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOJFEW&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* |