Published April 29, 2026
| Version v1.0
Dataset
Open
DAFRUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAFRUA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2016.11.071 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.72 |
| E(S2) SA-CASSCF / eV | 5.987 |
| E(T1) SA-CASSCF / eV | 3.82 |
| E(T2) SA-CASSCF / eV | 4.47 |
| f(S1) SA-CASSCF | 0.083385549 |
| f(S2) SA-CASSCF | 1.299653163 |
| E(S1) SC-NEVPT2 / eV | 3.93 |
| E(S2) SC-NEVPT2 / eV | 4.569 |
| E(T1) SC-NEVPT2 / eV | 3.268 |
| E(T2) SC-NEVPT2 / eV | 3.9 |
| f(S1) SC-NEVPT2 | 0.066609954 |
| f(S2) SC-NEVPT2 | 0.853200714 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAFRUA |
| SMILES | CN(C)c1ccc(cc1)C=Nc1ccc(cc1)C(C)=O |
| InChI | InChI=1S/C17H18N2O/c1-13(20)15-6-8-16(9-7-15)18-12-14-4-10-17(11-5-14)19(2)3/h4-12H,1-3H3 |
| Molecular Formula | C17 H18 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAFRUA&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* |