Published April 29, 2026
| Version v1.0
Dataset
Open
KAPQUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KAPQUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(27.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989017003437 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.34 |
| E(S2) SA-CASSCF / eV | 5.791 |
| E(T1) SA-CASSCF / eV | 3.111 |
| E(T2) SA-CASSCF / eV | 3.299 |
| f(S1) SA-CASSCF | 1.104430199 |
| f(S2) SA-CASSCF | 0.072800185 |
| E(S1) SC-NEVPT2 / eV | 3.695 |
| E(S2) SC-NEVPT2 / eV | 5.659 |
| E(T1) SC-NEVPT2 / eV | 2.857 |
| E(T2) SC-NEVPT2 / eV | 3.544 |
| f(S1) SC-NEVPT2 | 0.764180582 |
| f(S2) SC-NEVPT2 | 0.071133506 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KAPQUQ |
| SMILES | CN(C)c1ccc(C=CC(=O)C2=CC=CS2)cc1 |
| InChI | InChI=1S/C15H15NOS/c1-16(2)13-8-5-12(6-9-13)7-10-14(17)15-4-3-11-18-15/h3-11H,1-2H3 |
| Molecular Formula | C15 H15 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KAPQUQ&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* |