Published April 29, 2026
| Version v1.0
Dataset
Open
DAYTON
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAYTON. Full dataset available here: BenchmarkSet1500.csv.
Files
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(44.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805036408 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.585 |
| E(S2) SA-CASSCF / eV | 4.926 |
| E(T1) SA-CASSCF / eV | 3.945 |
| E(T2) SA-CASSCF / eV | 4.022 |
| f(S1) SA-CASSCF | 7e-09 |
| f(S2) SA-CASSCF | 1.129250367 |
| E(S1) SC-NEVPT2 / eV | 3.58 |
| E(S2) SC-NEVPT2 / eV | 4.053 |
| E(T1) SC-NEVPT2 / eV | 3.287 |
| E(T2) SC-NEVPT2 / eV | 3.627 |
| f(S1) SC-NEVPT2 | 5e-09 |
| f(S2) SC-NEVPT2 | 0.929183254 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAYTON |
| SMILES | CCCOc1cc(ccc1OC)C=NNc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C17H19N3O4/c1-3-10-24-17-11-13(4-9-16(17)23-2)12-18-19-14-5-7-15(8-6-14)20(21)22/h4-9,11-12,19H,3,10H2,1-2H3 |
| Molecular Formula | C17 H19 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAYTON&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* |