Published April 29, 2026
| Version v1.0
Dataset
Open
UBADUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of UBADUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989016017217 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.575 |
| E(S2) SA-CASSCF / eV | 5.955 |
| E(T1) SA-CASSCF / eV | 3.068 |
| E(T2) SA-CASSCF / eV | 4.327 |
| f(S1) SA-CASSCF | 0.009467014 |
| f(S2) SA-CASSCF | 0.16655396 |
| E(S1) SC-NEVPT2 / eV | 4.79 |
| E(S2) SC-NEVPT2 / eV | 5.469 |
| E(T1) SC-NEVPT2 / eV | 3.37 |
| E(T2) SC-NEVPT2 / eV | 4.567 |
| f(S1) SC-NEVPT2 | 0.009910292 |
| f(S2) SC-NEVPT2 | 0.152967544 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UBADUZ |
| SMILES | CN1CCN(CC1)Cc1c(O)ccc2C=CC(=O)Oc12 |
| InChI | InChI=1S/C15H18N2O3/c1-16-6-8-17(9-7-16)10-12-13(18)4-2-11-3-5-14(19)20-15(11)12/h2-5,18H,6-10H2,1H3 |
| Molecular Formula | C15 H18 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UBADUZ&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* |