Published April 29, 2026
| Version v1.0
Dataset
Open
OFEGUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFEGUC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807031844 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.229 |
| E(S2) SA-CASSCF / eV | 5.458 |
| E(T1) SA-CASSCF / eV | 4.12 |
| E(T2) SA-CASSCF / eV | 4.322 |
| f(S1) SA-CASSCF | 0.104008424 |
| f(S2) SA-CASSCF | 0.047253331 |
| E(S1) SC-NEVPT2 / eV | 4.213 |
| E(S2) SC-NEVPT2 / eV | 4.614 |
| E(T1) SC-NEVPT2 / eV | 3.766 |
| E(T2) SC-NEVPT2 / eV | 3.835 |
| f(S1) SC-NEVPT2 | 0.083799149 |
| f(S2) SC-NEVPT2 | 0.03995211 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFEGUC |
| SMILES | CCC(=NN=C(CC)c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O |
| InChI | InChI=1S/C18H16Cl4N2O2/c1-3-15(11-5-9(19)7-13(21)17(11)25)23-24-16(4-2)12-6-10(20)8-14(22)18(12)26/h5-8,25-26H,3-4H2,1-2H3 |
| Molecular Formula | C18 H16 Cl4 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFEGUC&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* |