Published April 29, 2026
| Version v1.0
Dataset
Open
ARASIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of ARASIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989016011816 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.209 |
| E(S2) SA-CASSCF / eV | 5.795 |
| E(T1) SA-CASSCF / eV | 2.762 |
| E(T2) SA-CASSCF / eV | 3.921 |
| f(S1) SA-CASSCF | 0.07627445 |
| f(S2) SA-CASSCF | 0.322471978 |
| E(S1) SC-NEVPT2 / eV | 4.758 |
| E(S2) SC-NEVPT2 / eV | 5.109 |
| E(T1) SC-NEVPT2 / eV | 2.964 |
| E(T2) SC-NEVPT2 / eV | 3.888 |
| f(S1) SC-NEVPT2 | 0.074811762 |
| f(S2) SC-NEVPT2 | 0.264799275 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ARASIX |
| SMILES | Clc1ccc(N=CC2=CC=C(S2)N(=O)=O)c(Cl)c1 |
| InChI | InChI=1S/C11H6Cl2N2O2S/c12-7-1-3-10(9(13)5-7)14-6-8-2-4-11(18-8)15(16)17/h1-6H |
| Molecular Formula | C11 H6 Cl2 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ARASIX&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* |