Published April 29, 2026
| Version v1.0
Dataset
Open
SUWFUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUWFUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270198010774 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.53 |
| E(S2) SA-CASSCF / eV | 5.631 |
| E(T1) SA-CASSCF / eV | 4.429 |
| E(T2) SA-CASSCF / eV | 4.539 |
| f(S1) SA-CASSCF | 0.003773673 |
| f(S2) SA-CASSCF | 0.064536459 |
| E(S1) SC-NEVPT2 / eV | 3.472 |
| E(S2) SC-NEVPT2 / eV | 4.847 |
| E(T1) SC-NEVPT2 / eV | 3.457 |
| E(T2) SC-NEVPT2 / eV | 4.256 |
| f(S1) SC-NEVPT2 | 0.002892212 |
| f(S2) SC-NEVPT2 | 0.055551797 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUWFUL |
| SMILES | CN(CC(=O)c1ccc(Cl)cc1)c1ccccc1 |
| InChI | InChI=1S/C15H14ClNO/c1-17(14-5-3-2-4-6-14)11-15(18)12-7-9-13(16)10-8-12/h2-10H,11H2,1H3 |
| Molecular Formula | C15 H14 Cl1 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUWFUL&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* |