Published April 29, 2026
| Version v1.0
Dataset
Open
KONKUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of KONKUV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2014.03.097 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.338 |
| E(S2) SA-CASSCF / eV | 5.735 |
| E(T1) SA-CASSCF / eV | 2.931 |
| E(T2) SA-CASSCF / eV | 3.232 |
| f(S1) SA-CASSCF | 0.256153096 |
| f(S2) SA-CASSCF | 0.259596607 |
| E(S1) SC-NEVPT2 / eV | 3.931 |
| E(S2) SC-NEVPT2 / eV | 4.525 |
| E(T1) SC-NEVPT2 / eV | 2.85 |
| E(T2) SC-NEVPT2 / eV | 3.351 |
| f(S1) SC-NEVPT2 | 0.188666065 |
| f(S2) SC-NEVPT2 | 0.204797247 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KONKUV |
| SMILES | CCOC(=O)C=C1SC(=C(NC1=O)C(=O)c1ccccc1)SC |
| InChI | InChI=1S/C16H15NO4S2/c1-3-21-12(18)9-11-15(20)17-13(16(22-2)23-11)14(19)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,17,20) |
| Molecular Formula | C16 H15 N1 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KONKUV&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* |