Published April 29, 2026
| Version v1.0
Dataset
Open
URAQEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of URAQEK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(72.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811013237 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.195 |
| E(S2) SA-CASSCF / eV | 5.423 |
| E(T1) SA-CASSCF / eV | 3.324 |
| E(T2) SA-CASSCF / eV | 3.841 |
| f(S1) SA-CASSCF | 0.219557052 |
| f(S2) SA-CASSCF | 2.158226346 |
| E(S1) SC-NEVPT2 / eV | 3.24 |
| E(S2) SC-NEVPT2 / eV | 4.677 |
| E(T1) SC-NEVPT2 / eV | 2.973 |
| E(T2) SC-NEVPT2 / eV | 3.601 |
| f(S1) SC-NEVPT2 | 0.197649312 |
| f(S2) SC-NEVPT2 | 1.289553298 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | URAQEK |
| SMILES | CCN(CC)c1ccc(C=NN=Cc2ccc(cc2O)N(CC)CC)c(O)c1 |
| InChI | InChI=1S/C22H30N4O2/c1-5-25(6-2)19-11-9-17(21(27)13-19)15-23-24-16-18-10-12-20(14-22(18)28)26(7-3)8-4/h9-16,27-28H,5-8H2,1-4H3 |
| Molecular Formula | C22 H30 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=URAQEK&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* |