Published April 29, 2026
| Version v1.0
Dataset
Open
UFONIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of UFONIO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.2174/138620712799361889 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.043 |
| E(S2) SA-CASSCF / eV | 4.496 |
| E(T1) SA-CASSCF / eV | 3.916 |
| E(T2) SA-CASSCF / eV | 4.298 |
| f(S1) SA-CASSCF | 0.001453206 |
| f(S2) SA-CASSCF | 0.065891678 |
| E(S1) SC-NEVPT2 / eV | 4.038 |
| E(S2) SC-NEVPT2 / eV | 4.306 |
| E(T1) SC-NEVPT2 / eV | 3.988 |
| E(T2) SC-NEVPT2 / eV | 4.153 |
| f(S1) SC-NEVPT2 | 0.001451464 |
| f(S2) SC-NEVPT2 | 0.063117503 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UFONIO |
| SMILES | CCOC(=O)C(C(C(=O)OCC)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCl |
| InChI | InChI=1S/C32H34ClO7P/c1-4-38-30(35)27(26(34)22-33)28(31(36)39-5-2)29(32(37)40-6-3)41(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,27-28H,4-6,22H2,1-3H3 |
| Molecular Formula | C32 H34 Cl1 O7 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UFONIO&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* |