Published April 29, 2026
| Version v1.0
Dataset
Open
UYUCUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of UYUCUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo101865y (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.864 |
| E(S2) SA-CASSCF / eV | 6.715 |
| E(T1) SA-CASSCF / eV | 4.616 |
| E(T2) SA-CASSCF / eV | 4.796 |
| f(S1) SA-CASSCF | 0.011715267 |
| f(S2) SA-CASSCF | 0.510281852 |
| E(S1) SC-NEVPT2 / eV | 3.748 |
| E(S2) SC-NEVPT2 / eV | 5.488 |
| E(T1) SC-NEVPT2 / eV | 3.848 |
| E(T2) SC-NEVPT2 / eV | 4.275 |
| f(S1) SC-NEVPT2 | 0.009026709 |
| f(S2) SC-NEVPT2 | 0.417041708 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UYUCUN |
| SMILES | S=P(S- )(SP(=S)(S- )n+ 1ccccc1)n+ 1ccccc1 |
| InChI | InChI=1S/C10H10N2P2S5/c15-13(16,11-7-3-1-4-8-11)19-14(17,18)12-9-5-2-6-10-12/h1-10H |
| Molecular Formula | C10 H10 N2 P2 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UYUCUN&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* |