Published April 29, 2026
| Version v1.0
Dataset
Open
RUYVAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUYVAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.75.1795 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.66 |
| E(S2) SA-CASSCF / eV | 3.787 |
| E(T1) SA-CASSCF / eV | 1.48 |
| E(T2) SA-CASSCF / eV | 3.394 |
| f(S1) SA-CASSCF | 1.939007071 |
| f(S2) SA-CASSCF | 8.31e-06 |
| E(S1) SC-NEVPT2 / eV | 2.3 |
| E(S2) SC-NEVPT2 / eV | 3.229 |
| E(T1) SC-NEVPT2 / eV | 1.432 |
| E(T2) SC-NEVPT2 / eV | 3.04 |
| f(S1) SC-NEVPT2 | 1.218535305 |
| f(S2) SC-NEVPT2 | 7.08e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUYVAI |
| SMILES | S1C=CC=C1C1=C2C=CC3=C4C(=C(S3)C3=CC=CS3)C=CC(=C24)S1 |
| InChI | InChI=1S/C20H10S4/c1-3-15(21-9-1)19-11-5-7-14-18-12(6-8-13(23-19)17(11)18)20(24-14)16-4-2-10-22-16/h1-10H |
| Molecular Formula | C20 H10 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUYVAI&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* |