Published April 29, 2026
| Version v1.0
Dataset
Open
FIYTOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIYTOY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol403068j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.616 |
| E(S2) SA-CASSCF / eV | 4.768 |
| E(T1) SA-CASSCF / eV | 2.553 |
| E(T2) SA-CASSCF / eV | 3.893 |
| f(S1) SA-CASSCF | 1.116453756 |
| f(S2) SA-CASSCF | 1.66e-05 |
| E(S1) SC-NEVPT2 / eV | 3.897 |
| E(S2) SC-NEVPT2 / eV | 4.817 |
| E(T1) SC-NEVPT2 / eV | 2.711 |
| E(T2) SC-NEVPT2 / eV | 3.911 |
| f(S1) SC-NEVPT2 | 0.942641749 |
| f(S2) SC-NEVPT2 | 1.67e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIYTOY |
| SMILES | COC1=C(NC(=C1OC)C1=C(OC)C(=C(N1)C=O)OC)C=O |
| InChI | InChI=1S/C14H16N2O6/c1-19-11-7(5-17)15-9(13(11)21-3)10-14(22-4)12(20-2)8(6-18)16-10/h5-6,15-16H,1-4H3 |
| Molecular Formula | C14 H16 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIYTOY&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* |