Published April 29, 2026
| Version v1.0
Dataset
Open
SAQWAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAQWAL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2017.02.009 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.231 |
| E(S2) SA-CASSCF / eV | 5.731 |
| E(T1) SA-CASSCF / eV | 3.667 |
| E(T2) SA-CASSCF / eV | 4.225 |
| f(S1) SA-CASSCF | 0.310622187 |
| f(S2) SA-CASSCF | 1.626090343 |
| E(S1) SC-NEVPT2 / eV | 3.736 |
| E(S2) SC-NEVPT2 / eV | 4.372 |
| E(T1) SC-NEVPT2 / eV | 3.114 |
| E(T2) SC-NEVPT2 / eV | 4.0 |
| f(S1) SC-NEVPT2 | 0.259620243 |
| f(S2) SC-NEVPT2 | 1.059991044 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAQWAL |
| SMILES | O=N(=O)c1ccc2OC(=Nc2c1)c1ccc(cc1)N1CCCc2ccccc12 |
| InChI | InChI=1S/C22H17N3O3/c26-25(27)18-11-12-21-19(14-18)23-22(28-21)16-7-9-17(10-8-16)24-13-3-5-15-4-1-2-6-20(15)24/h1-2,4,6-12,14H,3,5,13H2 |
| Molecular Formula | C22 H17 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAQWAL&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* |