Published April 29, 2026
| Version v1.0
Dataset
Open
ORIGUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of ORIGUT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6RA14729A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.424 |
| E(S2) SA-CASSCF / eV | 5.766 |
| E(T1) SA-CASSCF / eV | 3.453 |
| E(T2) SA-CASSCF / eV | 3.755 |
| f(S1) SA-CASSCF | 1.198620633 |
| f(S2) SA-CASSCF | 0.000432441 |
| E(S1) SC-NEVPT2 / eV | 3.526 |
| E(S2) SC-NEVPT2 / eV | 4.456 |
| E(T1) SC-NEVPT2 / eV | 3.173 |
| E(T2) SC-NEVPT2 / eV | 3.772 |
| f(S1) SC-NEVPT2 | 0.779150612 |
| f(S2) SC-NEVPT2 | 0.000334162 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ORIGUT |
| SMILES | Oc1ccc(cc1C=Nc1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1)N(=O)=O |
| InChI | InChI=1S/C33H24N2O3/c36-31-21-20-30(35(37)38)22-28(31)23-34-29-18-16-27(17-19-29)33(26-14-8-3-9-15-26)32(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-23,36H |
| Molecular Formula | C33 H24 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ORIGUT&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* |