Published April 29, 2026
| Version v1.0
Dataset
Open
EKAHUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of EKAHUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(61.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccrzy7w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.225 |
| E(S2) SA-CASSCF / eV | 5.849 |
| E(T1) SA-CASSCF / eV | 3.331 |
| E(T2) SA-CASSCF / eV | 4.642 |
| f(S1) SA-CASSCF | 0.276558247 |
| f(S2) SA-CASSCF | 1.012517614 |
| E(S1) SC-NEVPT2 / eV | 4.281 |
| E(S2) SC-NEVPT2 / eV | 4.515 |
| E(T1) SC-NEVPT2 / eV | 2.998 |
| E(T2) SC-NEVPT2 / eV | 4.163 |
| f(S1) SC-NEVPT2 | 0.238997478 |
| f(S2) SC-NEVPT2 | 0.741170909 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EKAHUU |
| SMILES | C1COCCOc2ccc(C=Cc3ccncc3)cc2OCCOCCO1 |
| InChI | InChI=1S/C21H25NO5/c1(18-5-7-22-8-6-18)2-19-3-4-20-21(17-19)27-16-14-25-12-10-23-9-11-24-13-15-26-20/h1-8,17H,9-16H2 |
| Molecular Formula | C21 H25 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EKAHUU&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* |