Published April 29, 2026
| Version v1.0
Dataset
Open
FOVDOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOVDOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270109018952 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.986 |
| E(S2) SA-CASSCF / eV | 4.327 |
| E(T1) SA-CASSCF / eV | 3.332 |
| E(T2) SA-CASSCF / eV | 3.534 |
| f(S1) SA-CASSCF | 0.51499882 |
| f(S2) SA-CASSCF | 0.40160732 |
| E(S1) SC-NEVPT2 / eV | 2.801 |
| E(S2) SC-NEVPT2 / eV | 2.978 |
| E(T1) SC-NEVPT2 / eV | 2.416 |
| E(T2) SC-NEVPT2 / eV | 2.761 |
| f(S1) SC-NEVPT2 | 0.361845739 |
| f(S2) SC-NEVPT2 | 0.276443386 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOVDOK |
| SMILES | O=C1N(c2ccc(cc2)N2C(=O)C(=C(O- )n+ 3ccccc23)c2ccccc2)c2ccccn+ 2C(=C1c1ccccc1)O- |
| InChI | InChI=1S/C34H22N4O4/c39-31-29(23-11-3-1-4-12-23)33(41)37(27-15-7-9-21-35(27)31)25-17-19-26(20-18-25)38-28-16-8-10-22-36(28)32(40)30(34(38)42)24-13-5-2-6-14-24/h1-22H |
| Molecular Formula | C34 H22 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOVDOK&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* |