Published April 29, 2026
| Version v1.0
Dataset
Open
FEKPOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEKPOD. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7TC04181K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.093 |
| E(S2) SA-CASSCF / eV | 4.166 |
| E(T1) SA-CASSCF / eV | 3.885 |
| E(T2) SA-CASSCF / eV | 3.973 |
| f(S1) SA-CASSCF | 0.256851998 |
| f(S2) SA-CASSCF | 0.024190983 |
| E(S1) SC-NEVPT2 / eV | 2.638 |
| E(S2) SC-NEVPT2 / eV | 2.65 |
| E(T1) SC-NEVPT2 / eV | 2.666 |
| E(T2) SC-NEVPT2 / eV | 3.043 |
| f(S1) SC-NEVPT2 | 0.166302979 |
| f(S2) SC-NEVPT2 | 0.015316189 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEKPOD |
| SMILES | Clc1nc(cc(n1)c1ccc(cc1)N1c2ccccc2Oc2ccccc12)c1ccc(cc1)N1c2ccccc2Oc2ccccc12 |
| InChI | InChI=1S/C40H25ClN4O2/c41-40-42-30(26-17-21-28(22-18-26)44-32-9-1-5-13-36(32)46-37-14-6-2-10-33(37)44)25-31(43-40)27-19-23-29(24-20-27)45-34-11-3-7-15-38(34)47-39-16-8-4-12-35(39)45/h1-25H |
| Molecular Formula | C40 H25 Cl1 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEKPOD&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* |