Published April 29, 2026
| Version v1.0
Dataset
Open
FAVDAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAVDAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2012.04.023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.084 |
| E(S2) SA-CASSCF / eV | 5.601 |
| E(T1) SA-CASSCF / eV | 3.816 |
| E(T2) SA-CASSCF / eV | 4.101 |
| f(S1) SA-CASSCF | 0.470493515 |
| f(S2) SA-CASSCF | 0.981829844 |
| E(S1) SC-NEVPT2 / eV | 3.935 |
| E(S2) SC-NEVPT2 / eV | 3.993 |
| E(T1) SC-NEVPT2 / eV | 3.168 |
| E(T2) SC-NEVPT2 / eV | 3.794 |
| f(S1) SC-NEVPT2 | 0.364206203 |
| f(S2) SC-NEVPT2 | 0.699954056 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAVDAJ |
| SMILES | CC(=NNc1ccc(cc1)N(=O)=O)c1ccccc1N |
| InChI | InChI=1S/C14H14N4O2/c1-10(13-4-2-3-5-14(13)15)16-17-11-6-8-12(9-7-11)18(19)20/h2-9,17H,15H2,1H3 |
| Molecular Formula | C14 H14 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAVDAJ&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* |