Published April 29, 2026
| Version v1.0
Dataset
Open
KIBCUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIBCUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270190001937 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.852 |
| E(S2) SA-CASSCF / eV | 4.847 |
| E(T1) SA-CASSCF / eV | 2.66 |
| E(T2) SA-CASSCF / eV | 2.986 |
| f(S1) SA-CASSCF | 0.001681783 |
| f(S2) SA-CASSCF | 0.481646436 |
| E(S1) SC-NEVPT2 / eV | 2.658 |
| E(S2) SC-NEVPT2 / eV | 3.979 |
| E(T1) SC-NEVPT2 / eV | 2.513 |
| E(T2) SC-NEVPT2 / eV | 2.83 |
| f(S1) SC-NEVPT2 | 0.001567223 |
| f(S2) SC-NEVPT2 | 0.395413659 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIBCUT |
| SMILES | CN(C)C(=O)C=C(NC(=S)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C18H18N2OS/c1-20(2)17(21)13-16(14-9-5-3-6-10-14)19-18(22)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,19,22) |
| Molecular Formula | C18 H18 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIBCUT&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* |