Published April 29, 2026
| Version v1.0
Dataset
Open
WEJLEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of WEJLEF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.7b01351 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.19 |
| E(S2) SA-CASSCF / eV | 5.584 |
| E(T1) SA-CASSCF / eV | 3.119 |
| E(T2) SA-CASSCF / eV | 4.174 |
| f(S1) SA-CASSCF | 0.442038615 |
| f(S2) SA-CASSCF | 0.746765004 |
| E(S1) SC-NEVPT2 / eV | 4.337 |
| E(S2) SC-NEVPT2 / eV | 4.483 |
| E(T1) SC-NEVPT2 / eV | 3.147 |
| E(T2) SC-NEVPT2 / eV | 4.189 |
| f(S1) SC-NEVPT2 | 0.369378511 |
| f(S2) SC-NEVPT2 | 0.599623731 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WEJLEF |
| SMILES | COC(=O)C1=C(NC(=C1)c1ccc(cc1)N(=O)=O)c1ccc(Br)cc1 |
| InChI | InChI=1S/C18H13BrN2O4/c1-25-18(22)15-10-16(11-4-8-14(9-5-11)21(23)24)20-17(15)12-2-6-13(19)7-3-12/h2-10,20H,1H3 |
| Molecular Formula | C18 H13 Br1 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WEJLEF&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* |