Published April 29, 2026
| Version v1.0
Dataset
Open
NUYDES
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUYDES. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA19012F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.372 |
| E(S2) SA-CASSCF / eV | 5.604 |
| E(T1) SA-CASSCF / eV | 4.049 |
| E(T2) SA-CASSCF / eV | 4.224 |
| f(S1) SA-CASSCF | 0.001702229 |
| f(S2) SA-CASSCF | 0.079150497 |
| E(S1) SC-NEVPT2 / eV | 2.947 |
| E(S2) SC-NEVPT2 / eV | 4.291 |
| E(T1) SC-NEVPT2 / eV | 2.879 |
| E(T2) SC-NEVPT2 / eV | 4.012 |
| f(S1) SC-NEVPT2 | 0.001147511 |
| f(S2) SC-NEVPT2 | 0.060609645 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUYDES |
| SMILES | COc1ccc(cc1)N1C=C2SC(SC2=C1)=C1SC(=C(C)S1)C |
| InChI | InChI=1S/C17H15NOS4/c1-10-11(2)21-16(20-10)17-22-14-8-18(9-15(14)23-17)12-4-6-13(19-3)7-5-12/h4-9H,1-3H3 |
| Molecular Formula | C17 H15 N1 O1 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUYDES&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* |