Published April 29, 2026
| Version v1.0
Dataset
Open
AJULEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of AJULEX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.2174/157017810791130685 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.548 |
| E(S2) SA-CASSCF / eV | 5.234 |
| E(T1) SA-CASSCF / eV | 2.436 |
| E(T2) SA-CASSCF / eV | 2.62 |
| f(S1) SA-CASSCF | 0.000617454 |
| f(S2) SA-CASSCF | 0.482719228 |
| E(S1) SC-NEVPT2 / eV | 2.893 |
| E(S2) SC-NEVPT2 / eV | 3.794 |
| E(T1) SC-NEVPT2 / eV | 2.812 |
| E(T2) SC-NEVPT2 / eV | 3.117 |
| f(S1) SC-NEVPT2 | 0.000701083 |
| f(S2) SC-NEVPT2 | 0.349877995 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AJULEX |
| SMILES | CCN(CC)C(=Se )C(C(C)=O)=C(Nc1ccc(Br)cc1)OC(C)C |
| InChI | InChI=1S/C18H25BrN2O2Se/c1-6-21(7-2)18(24)16(13(5)22)17(23-12(3)4)20-15-10-8-14(19)9-11-15/h8-12,20H,6-7H2,1-5H3 |
| Molecular Formula | C18 H25 Br1 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AJULEX&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* |