Published April 29, 2026
| Version v1.0
Dataset
Open
NAZDOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAZDOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/molecules17021292 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.315 |
| E(S2) SA-CASSCF / eV | 5.87 |
| E(T1) SA-CASSCF / eV | 3.892 |
| E(T2) SA-CASSCF / eV | 4.586 |
| f(S1) SA-CASSCF | 0.054157732 |
| f(S2) SA-CASSCF | 0.250417878 |
| E(S1) SC-NEVPT2 / eV | 4.25 |
| E(S2) SC-NEVPT2 / eV | 4.274 |
| E(T1) SC-NEVPT2 / eV | 3.272 |
| E(T2) SC-NEVPT2 / eV | 4.113 |
| f(S1) SC-NEVPT2 | 0.043550315 |
| f(S2) SC-NEVPT2 | 0.181294904 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAZDOJ |
| SMILES | Brc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 |
| InChI | InChI=1S/C16H11BrN2O/c17-12-6-8-13(9-7-12)18-16(20)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20) |
| Molecular Formula | C16 H11 Br1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAZDOJ&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* |