Published April 29, 2026
| Version v1.0
Dataset
Open
XUNKEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUNKEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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(76.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic403156h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.056 |
| E(S2) SA-CASSCF / eV | 6.189 |
| E(T1) SA-CASSCF / eV | 4.36 |
| E(T2) SA-CASSCF / eV | 4.374 |
| f(S1) SA-CASSCF | 0.0092133 |
| f(S2) SA-CASSCF | 0.003854554 |
| E(S1) SC-NEVPT2 / eV | 5.83 |
| E(S2) SC-NEVPT2 / eV | 5.951 |
| E(T1) SC-NEVPT2 / eV | 4.446 |
| E(T2) SC-NEVPT2 / eV | 4.447 |
| f(S1) SC-NEVPT2 | 0.008869495 |
| f(S2) SC-NEVPT2 | 0.003706473 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUNKEY |
| SMILES | Oc1ccccc1CN1CCNH2+ CCN(CCNCC1)Cc1ccccc1O- |
| InChI | InChI=1S/C22H32N4O2/c27-21-7-3-1-5-19(21)17-25-13-9-23-11-15-26(16-12-24-10-14-25)18-20-6-2-4-8-22(20)28/h1-8,23-24,27-28H,9-18H2 |
| Molecular Formula | C22 H32 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUNKEY&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* |