Published April 29, 2026
| Version v1.0
Dataset
Open
PILYIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of PILYIS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc3xn4s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.873 |
| E(S2) SA-CASSCF / eV | 6.054 |
| E(T1) SA-CASSCF / eV | 3.051 |
| E(T2) SA-CASSCF / eV | 3.958 |
| f(S1) SA-CASSCF | 0.186564048 |
| f(S2) SA-CASSCF | 0.799845308 |
| E(S1) SC-NEVPT2 / eV | 4.304 |
| E(S2) SC-NEVPT2 / eV | 5.103 |
| E(T1) SC-NEVPT2 / eV | 2.9 |
| E(T2) SC-NEVPT2 / eV | 3.981 |
| f(S1) SC-NEVPT2 | 0.162111794 |
| f(S2) SC-NEVPT2 | 0.568683353 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PILYIS |
| SMILES | NC(=NN=Cc1ccc(Cl)cc1)C1=NNC(=O)CS1 |
| InChI | InChI=1S/C11H10ClN5OS/c12-8-3-1-7(2-4-8)5-14-16-10(13)11-17-15-9(18)6-19-11/h1-5H,6H2,(H2,13,16)(H,15,18) |
| Molecular Formula | C11 H10 Cl1 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PILYIS&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* |