Published April 29, 2026
| Version v1.0
Dataset
Open
YIQTAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIQTAV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/15394450903372695 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.457 |
| E(S2) SA-CASSCF / eV | 5.916 |
| E(T1) SA-CASSCF / eV | 3.281 |
| E(T2) SA-CASSCF / eV | 3.877 |
| f(S1) SA-CASSCF | 0.494741659 |
| f(S2) SA-CASSCF | 0.524140334 |
| E(S1) SC-NEVPT2 / eV | 4.469 |
| E(S2) SC-NEVPT2 / eV | 4.714 |
| E(T1) SC-NEVPT2 / eV | 3.136 |
| E(T2) SC-NEVPT2 / eV | 3.77 |
| f(S1) SC-NEVPT2 | 0.405140834 |
| f(S2) SC-NEVPT2 | 0.417648079 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIQTAV |
| SMILES | CCCCOc1ccc(cc1)C1=NN=C(S1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C18H17N3O3S/c1-2-3-12-24-16-10-6-14(7-11-16)18-20-19-17(25-18)13-4-8-15(9-5-13)21(22)23/h4-11H,2-3,12H2,1H3 |
| Molecular Formula | C18 H17 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIQTAV&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* |