Published April 29, 2026
| Version v1.0
Dataset
Open
YINFUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of YINFUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.2116/analscix.23.x193 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.828 |
| E(S2) SA-CASSCF / eV | 5.235 |
| E(T1) SA-CASSCF / eV | 3.376 |
| E(T2) SA-CASSCF / eV | 3.701 |
| f(S1) SA-CASSCF | 7.92e-05 |
| f(S2) SA-CASSCF | 0.419581441 |
| E(S1) SC-NEVPT2 / eV | 3.899 |
| E(S2) SC-NEVPT2 / eV | 4.024 |
| E(T1) SC-NEVPT2 / eV | 3.281 |
| E(T2) SC-NEVPT2 / eV | 3.836 |
| f(S1) SC-NEVPT2 | 8.07e-05 |
| f(S2) SC-NEVPT2 | 0.322523236 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YINFUX |
| SMILES | CCNC(=S)N1N=C(CC1C1=CC=CS1)C1=CC=CS1 |
| InChI | InChI=1S/C14H15N3S3/c1-2-15-14(18)17-11(13-6-4-8-20-13)9-10(16-17)12-5-3-7-19-12/h3-8,11H,2,9H2,1H3,(H,15,18) |
| Molecular Formula | C14 H15 N3 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YINFUX&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* |