Published April 29, 2026
| Version v1.0
Dataset
Open
DUXVIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of DUXVIC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2009.12.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.323 |
| E(S2) SA-CASSCF / eV | 5.801 |
| E(T1) SA-CASSCF / eV | 3.142 |
| E(T2) SA-CASSCF / eV | 3.69 |
| f(S1) SA-CASSCF | 5.16e-06 |
| f(S2) SA-CASSCF | 0.030480421 |
| E(S1) SC-NEVPT2 / eV | 3.635 |
| E(S2) SC-NEVPT2 / eV | 5.441 |
| E(T1) SC-NEVPT2 / eV | 3.454 |
| E(T2) SC-NEVPT2 / eV | 4.123 |
| f(S1) SC-NEVPT2 | 5.65e-06 |
| f(S2) SC-NEVPT2 | 0.028588378 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DUXVIC |
| SMILES | Cc1ccc(cc1)S(=O)NC(CC(=O)C(=N+ =N- )C(=O)OCC=C)C=C |
| InChI | InChI=1S/C17H19N3O4S/c1-4-10-24-17(22)16(19-18)15(21)11-13(5-2)20-25(23)14-8-6-12(3)7-9-14/h4-9,13,20H,1-2,10-11H2,3H3 |
| Molecular Formula | C17 H19 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DUXVIC&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* |