Published April 29, 2026
| Version v1.0
Dataset
Open
LEGPUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEGPUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053681203334X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.703 |
| E(S2) SA-CASSCF / eV | 4.648 |
| E(T1) SA-CASSCF / eV | 2.982 |
| E(T2) SA-CASSCF / eV | 3.448 |
| f(S1) SA-CASSCF | 1.59e-05 |
| f(S2) SA-CASSCF | 0.637411364 |
| E(S1) SC-NEVPT2 / eV | 3.807 |
| E(S2) SC-NEVPT2 / eV | 3.812 |
| E(T1) SC-NEVPT2 / eV | 2.76 |
| E(T2) SC-NEVPT2 / eV | 3.645 |
| f(S1) SC-NEVPT2 | 1.64e-05 |
| f(S2) SC-NEVPT2 | 0.522088893 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEGPUK |
| SMILES | CC1=CC(=CC(=O)C(C)(C)C)C(=C(N)N1CCOCCO)C#N |
| InChI | InChI=1S/C17H25N3O3/c1-12-9-13(10-15(22)17(2,3)4)14(11-18)16(19)20(12)5-7-23-8-6-21/h9-10,21H,5-8,19H2,1-4H3 |
| Molecular Formula | C17 H25 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEGPUK&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* |