Published April 29, 2026
| Version v1.0
Dataset
Open
DOLKAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOLKAS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc13dzdw (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.637 |
| E(S2) SA-CASSCF / eV | 4.67 |
| E(T1) SA-CASSCF / eV | 2.568 |
| E(T2) SA-CASSCF / eV | 3.3 |
| f(S1) SA-CASSCF | 1.49e-06 |
| f(S2) SA-CASSCF | 0.399028368 |
| E(S1) SC-NEVPT2 / eV | 3.212 |
| E(S2) SC-NEVPT2 / eV | 3.402 |
| E(T1) SC-NEVPT2 / eV | 2.153 |
| E(T2) SC-NEVPT2 / eV | 3.176 |
| f(S1) SC-NEVPT2 | 1.39e-06 |
| f(S2) SC-NEVPT2 | 0.274455914 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOLKAS |
| SMILES | CN1C(=O)C(=CC=C(C)C(C)=O)c2ccccc12 |
| InChI | InChI=1S/C15H15NO2/c1-10(11(2)17)8-9-13-12-6-4-5-7-14(12)16(3)15(13)18/h4-9H,1-3H3 |
| Molecular Formula | C15 H15 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOLKAS&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* |