Published April 29, 2026
| Version v1.0
Dataset
Open
NIVTOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIVTOD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol402971n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.54 |
| E(S2) SA-CASSCF / eV | 5.469 |
| E(T1) SA-CASSCF / eV | 3.259 |
| E(T2) SA-CASSCF / eV | 4.397 |
| f(S1) SA-CASSCF | 0.001772391 |
| f(S2) SA-CASSCF | 0.45938034 |
| E(S1) SC-NEVPT2 / eV | 3.84 |
| E(S2) SC-NEVPT2 / eV | 3.874 |
| E(T1) SC-NEVPT2 / eV | 2.802 |
| E(T2) SC-NEVPT2 / eV | 3.815 |
| f(S1) SC-NEVPT2 | 0.001499042 |
| f(S2) SC-NEVPT2 | 0.325472127 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIVTOD |
| SMILES | CSc1ccccc1c1cc2ccc3cccc4ccc(c1)c2c34 |
| InChI | InChI=1S/C23H16S/c1-24-21-8-3-2-7-20(21)19-13-17-11-9-15-5-4-6-16-10-12-18(14-19)23(17)22(15)16/h2-14H,1H3 |
| Molecular Formula | C23 H16 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIVTOD&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* |