Published April 29, 2026
| Version v1.0
Dataset
Open
PAKNOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAKNOE. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.5570340312 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.436 |
| E(S2) SA-CASSCF / eV | 5.0 |
| E(T1) SA-CASSCF / eV | 3.55 |
| E(T2) SA-CASSCF / eV | 3.924 |
| f(S1) SA-CASSCF | 1.436618409 |
| f(S2) SA-CASSCF | 0.07726209 |
| E(S1) SC-NEVPT2 / eV | 3.355 |
| E(S2) SC-NEVPT2 / eV | 3.784 |
| E(T1) SC-NEVPT2 / eV | 2.755 |
| E(T2) SC-NEVPT2 / eV | 3.381 |
| f(S1) SC-NEVPT2 | 1.086596672 |
| f(S2) SC-NEVPT2 | 0.058467666 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAKNOE |
| SMILES | COc1ccc(OC)c(c1)C(=O)C=C1Nc2ccccc2NC1=O |
| InChI | InChI=1S/C18H16N2O4/c1-23-11-7-8-17(24-2)12(9-11)16(21)10-15-18(22)20-14-6-4-3-5-13(14)19-15/h3-10,19H,1-2H3,(H,20,22) |
| Molecular Formula | C18 H16 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAKNOE&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* |