Published April 29, 2026
| Version v1.0
Dataset
Open
DIPLOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIPLOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1071/CH12359 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.07 |
| E(S2) SA-CASSCF / eV | 6.075 |
| E(T1) SA-CASSCF / eV | 2.873 |
| E(T2) SA-CASSCF / eV | 4.438 |
| f(S1) SA-CASSCF | 0.917072892 |
| f(S2) SA-CASSCF | 0.031319239 |
| E(S1) SC-NEVPT2 / eV | 3.095 |
| E(S2) SC-NEVPT2 / eV | 5.055 |
| E(T1) SC-NEVPT2 / eV | 2.587 |
| E(T2) SC-NEVPT2 / eV | 4.197 |
| f(S1) SC-NEVPT2 | 0.559699805 |
| f(S2) SC-NEVPT2 | 0.026060246 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIPLOF |
| SMILES | CC(=O)C1=C(C=C(OC1=O)c1ccccc1)C(=O)c1ccccc1 |
| InChI | InChI=1S/C20H14O4/c1-13(21)18-16(19(22)15-10-6-3-7-11-15)12-17(24-20(18)23)14-8-4-2-5-9-14/h2-12H,1H3 |
| Molecular Formula | C20 H14 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIPLOF&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* |