Published April 29, 2026
| Version v1.0
Dataset
Open
NUQKUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUQKUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810014364 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.407 |
| E(S2) SA-CASSCF / eV | 5.98 |
| E(T1) SA-CASSCF / eV | 2.805 |
| E(T2) SA-CASSCF / eV | 3.617 |
| f(S1) SA-CASSCF | 1.20797904 |
| f(S2) SA-CASSCF | 0.037938125 |
| E(S1) SC-NEVPT2 / eV | 3.272 |
| E(S2) SC-NEVPT2 / eV | 5.574 |
| E(T1) SC-NEVPT2 / eV | 2.733 |
| E(T2) SC-NEVPT2 / eV | 3.765 |
| f(S1) SC-NEVPT2 | 0.730897063 |
| f(S2) SC-NEVPT2 | 0.035360812 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUQKUG |
| SMILES | CN(C)c1ccc(C=CC(=O)C2=C(Cl)SC(=C2)Cl)cc1 |
| InChI | InChI=1S/C15H13Cl2NOS/c1-18(2)11-6-3-10(4-7-11)5-8-13(19)12-9-14(16)20-15(12)17/h3-9H,1-2H3 |
| Molecular Formula | C15 H13 Cl2 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUQKUG&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* |