Published April 29, 2026
| Version v1.0
Dataset
Open
EDUXUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of EDUXUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807030140 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.915 |
| E(S2) SA-CASSCF / eV | 5.503 |
| E(T1) SA-CASSCF / eV | 3.786 |
| E(T2) SA-CASSCF / eV | 4.214 |
| f(S1) SA-CASSCF | 1.258603116 |
| f(S2) SA-CASSCF | 7.8e-08 |
| E(S1) SC-NEVPT2 / eV | 3.284 |
| E(S2) SC-NEVPT2 / eV | 3.723 |
| E(T1) SC-NEVPT2 / eV | 2.798 |
| E(T2) SC-NEVPT2 / eV | 3.356 |
| f(S1) SC-NEVPT2 | 0.840827441 |
| f(S2) SC-NEVPT2 | 5.3e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EDUXUX |
| SMILES | CCC(=NN=C(CC)c1cc(Cl)ccc1O)c1cc(Cl)ccc1O |
| InChI | InChI=1S/C18H18Cl2N2O2/c1-3-15(13-9-11(19)5-7-17(13)23)21-22-16(4-2)14-10-12(20)6-8-18(14)24/h5-10,23-24H,3-4H2,1-2H3 |
| Molecular Formula | C18 H18 Cl2 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EDUXUX&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* |