Published April 29, 2026
| Version v1.0
Dataset
Open
TOMXOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOMXOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2014.04.192 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.359 |
| E(S2) SA-CASSCF / eV | 6.684 |
| E(T1) SA-CASSCF / eV | 3.403 |
| E(T2) SA-CASSCF / eV | 4.283 |
| f(S1) SA-CASSCF | 0.559814123 |
| f(S2) SA-CASSCF | 0.44325716 |
| E(S1) SC-NEVPT2 / eV | 3.639 |
| E(S2) SC-NEVPT2 / eV | 4.496 |
| E(T1) SC-NEVPT2 / eV | 3.047 |
| E(T2) SC-NEVPT2 / eV | 4.2 |
| f(S1) SC-NEVPT2 | 0.380071582 |
| f(S2) SC-NEVPT2 | 0.298157959 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOMXOK |
| SMILES | Nc1ccc(Cc2ccc(NC(=CC(=O)c3ccccc3)c3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C28H24N2O/c29-25-15-11-21(12-16-25)19-22-13-17-26(18-14-22)30-27(23-7-3-1-4-8-23)20-28(31)24-9-5-2-6-10-24/h1-18,20,30H,19,29H2 |
| Molecular Formula | C28 H24 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOMXOK&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* |