Published April 29, 2026
| Version v1.0
Dataset
Open
LAPPOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAPPOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812006228 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.436 |
| E(S2) SA-CASSCF / eV | 5.846 |
| E(T1) SA-CASSCF / eV | 3.206 |
| E(T2) SA-CASSCF / eV | 3.793 |
| f(S1) SA-CASSCF | 0.969745439 |
| f(S2) SA-CASSCF | 0.328097239 |
| E(S1) SC-NEVPT2 / eV | 3.675 |
| E(S2) SC-NEVPT2 / eV | 4.52 |
| E(T1) SC-NEVPT2 / eV | 2.943 |
| E(T2) SC-NEVPT2 / eV | 3.681 |
| f(S1) SC-NEVPT2 | 0.655607309 |
| f(S2) SC-NEVPT2 | 0.253703394 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAPPOJ |
| SMILES | Clc1ccc(cc1)C=Nc1ccccc1NC(=S)Nc1ccccc1 |
| InChI | InChI=1S/C20H16ClN3S/c21-16-12-10-15(11-13-16)14-22-18-8-4-5-9-19(18)24-20(25)23-17-6-2-1-3-7-17/h1-14H,(H2,23,24,25) |
| Molecular Formula | C20 H16 Cl1 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAPPOJ&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* |