Published April 29, 2026
| Version v1.0
Dataset
Open
WIPGEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIPGEJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2013.05.122 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.391 |
| E(S2) SA-CASSCF / eV | 5.622 |
| E(T1) SA-CASSCF / eV | 2.889 |
| E(T2) SA-CASSCF / eV | 4.353 |
| f(S1) SA-CASSCF | 0.682414 |
| f(S2) SA-CASSCF | 0.004490266 |
| E(S1) SC-NEVPT2 / eV | 4.102 |
| E(S2) SC-NEVPT2 / eV | 5.077 |
| E(T1) SC-NEVPT2 / eV | 2.656 |
| E(T2) SC-NEVPT2 / eV | 4.357 |
| f(S1) SC-NEVPT2 | 0.519274358 |
| f(S2) SC-NEVPT2 | 0.004054686 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIPGEJ |
| SMILES | CC(C)C1C(NC(=O)OCc2ccccc2)C(=O)N- N+ 1=Cc1c(Cl)cccc1Cl |
| InChI | InChI=1S/C21H21Cl2N3O3/c1-13(2)19-18(24-21(28)29-12-14-7-4-3-5-8-14)20(27)25-26(19)11-15-16(22)9-6-10-17(15)23/h3-11,13,18-19H,12H2,1-2H3,(H,24,28) |
| Molecular Formula | C21 H21 Cl2 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIPGEJ&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* |