Published April 29, 2026
| Version v1.0
Dataset
Open
LEGHOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEGHOW. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812032588 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.456 |
| E(S2) SA-CASSCF / eV | 6.031 |
| E(T1) SA-CASSCF / eV | 3.202 |
| E(T2) SA-CASSCF / eV | 4.274 |
| f(S1) SA-CASSCF | 0.178738294 |
| f(S2) SA-CASSCF | 0.271370546 |
| E(S1) SC-NEVPT2 / eV | 4.135 |
| E(S2) SC-NEVPT2 / eV | 4.163 |
| E(T1) SC-NEVPT2 / eV | 3.167 |
| E(T2) SC-NEVPT2 / eV | 3.846 |
| f(S1) SC-NEVPT2 | 0.135453663 |
| f(S2) SC-NEVPT2 | 0.187334037 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEGHOW |
| SMILES | Clc1ccc(cc1)C(=O)C1=C(C2=Nc3ccccc3S2)C(=C(Nc2ccccc2)S1)C#N |
| InChI | InChI=1S/C25H14ClN3OS2/c26-16-12-10-15(11-13-16)22(30)23-21(25-29-19-8-4-5-9-20(19)31-25)18(14-27)24(32-23)28-17-6-2-1-3-7-17/h1-13,28H |
| Molecular Formula | C25 H14 Cl1 N3 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEGHOW&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* |