Published April 29, 2026
| Version v1.0
Dataset
Open
FOVNOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOVNOT. Full dataset available here: BenchmarkSet1500.csv.
Files
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(38.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1985.171.14.17 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.121 |
| E(S2) SA-CASSCF / eV | 6.016 |
| E(T1) SA-CASSCF / eV | 3.244 |
| E(T2) SA-CASSCF / eV | 3.941 |
| f(S1) SA-CASSCF | 0.733475748 |
| f(S2) SA-CASSCF | 0.295232752 |
| E(S1) SC-NEVPT2 / eV | 3.377 |
| E(S2) SC-NEVPT2 / eV | 4.032 |
| E(T1) SC-NEVPT2 / eV | 3.095 |
| E(T2) SC-NEVPT2 / eV | 3.72 |
| f(S1) SC-NEVPT2 | 0.483687634 |
| f(S2) SC-NEVPT2 | 0.197860545 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOVNOT |
| SMILES | CC(=O)C(=NNc1ccccc1N(=O)=O)C(=O)Nc1ccccc1 |
| InChI | InChI=1S/C16H14N4O4/c1-11(21)15(16(22)17-12-7-3-2-4-8-12)19-18-13-9-5-6-10-14(13)20(23)24/h2-10,18H,1H3,(H,17,22) |
| Molecular Formula | C16 H14 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOVNOT&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* |