Published April 29, 2026
| Version v1.0
Dataset
Open
PEJKAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEJKAS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg3010097 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.799 |
| E(S2) SA-CASSCF / eV | 4.962 |
| E(T1) SA-CASSCF / eV | 2.251 |
| E(T2) SA-CASSCF / eV | 3.762 |
| f(S1) SA-CASSCF | 0.006313412 |
| f(S2) SA-CASSCF | 1.160295322 |
| E(S1) SC-NEVPT2 / eV | 2.944 |
| E(S2) SC-NEVPT2 / eV | 3.7 |
| E(T1) SC-NEVPT2 / eV | 2.119 |
| E(T2) SC-NEVPT2 / eV | 3.375 |
| f(S1) SC-NEVPT2 | 0.004867445 |
| f(S2) SC-NEVPT2 | 0.688352453 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEJKAS |
| SMILES | Clc1ccc(cc1)C(c1ccc(Cl)cc1)=C1C=C(Cl)C(=O)C(=C1)Cl |
| InChI | InChI=1S/C19H10Cl4O/c20-14-5-1-11(2-6-14)18(12-3-7-15(21)8-4-12)13-9-16(22)19(24)17(23)10-13/h1-10H |
| Molecular Formula | C19 H10 Cl4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEJKAS&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* |