Published April 29, 2026
| Version v1.0
Dataset
Open
NIWHIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIWHIM. 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 | 5.002 |
| E(S2) SA-CASSCF / eV | 5.22 |
| E(T1) SA-CASSCF / eV | 3.464 |
| E(T2) SA-CASSCF / eV | 4.644 |
| f(S1) SA-CASSCF | 0.003798215 |
| f(S2) SA-CASSCF | 0.479078152 |
| E(S1) SC-NEVPT2 / eV | 3.395 |
| E(S2) SC-NEVPT2 / eV | 3.73 |
| E(T1) SC-NEVPT2 / eV | 2.42 |
| E(T2) SC-NEVPT2 / eV | 3.536 |
| f(S1) SC-NEVPT2 | 0.002577918 |
| f(S2) SC-NEVPT2 | 0.342334536 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIWHIM |
| SMILES | CSc1ccccc1c1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C23H16S/c1-24-21-8-3-2-7-19(21)18-13-11-17-10-9-15-5-4-6-16-12-14-20(18)23(17)22(15)16/h2-14H,1H3 |
| Molecular Formula | C23 H16 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIWHIM&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* |