Published April 29, 2026
| Version v1.0
Dataset
Open
YEPNIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEPNIQ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.2001.234 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.69 |
| E(S2) SA-CASSCF / eV | 4.88 |
| E(T1) SA-CASSCF / eV | 2.631 |
| E(T2) SA-CASSCF / eV | 2.769 |
| f(S1) SA-CASSCF | 0.045794615 |
| f(S2) SA-CASSCF | 0.029270676 |
| E(S1) SC-NEVPT2 / eV | 4.165 |
| E(S2) SC-NEVPT2 / eV | 4.347 |
| E(T1) SC-NEVPT2 / eV | 2.556 |
| E(T2) SC-NEVPT2 / eV | 2.727 |
| f(S1) SC-NEVPT2 | 0.040677363 |
| f(S2) SC-NEVPT2 | 0.02607564 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEPNIQ |
| SMILES | O=C1C=CC=CC=C1N1CCOCCOCCN(CCOCCOCC1)C1=CC=CC=CC1=O |
| InChI | InChI=1S/C26H34N2O6/c29-25-9-5-1-3-7-23(25)27-11-15-31-19-21-33-17-13-28(14-18-34-22-20-32-16-12-27)24-8-4-2-6-10-26(24)30/h1-10H,11-22H2 |
| Molecular Formula | C26 H34 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEPNIQ&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* |