Published April 29, 2026
| Version v1.0
Dataset
Open
RAXSAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAXSAL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-005-5135-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.42 |
| E(S2) SA-CASSCF / eV | 4.375 |
| E(T1) SA-CASSCF / eV | 2.182 |
| E(T2) SA-CASSCF / eV | 3.775 |
| f(S1) SA-CASSCF | 1.35e-06 |
| f(S2) SA-CASSCF | 1.03e-06 |
| E(S1) SC-NEVPT2 / eV | 3.759 |
| E(S2) SC-NEVPT2 / eV | 4.702 |
| E(T1) SC-NEVPT2 / eV | 3.568 |
| E(T2) SC-NEVPT2 / eV | 3.905 |
| f(S1) SC-NEVPT2 | 2.09e-06 |
| f(S2) SC-NEVPT2 | 1.11e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAXSAL |
| SMILES | Clc1ccc(NC(=O)C- (N+ #N)C(=O)C=Cc2cccc(Cl)c2)cc1 |
| InChI | InChI=1S/C17H11Cl2N3O2/c18-12-5-7-14(8-6-12)21-17(24)16(22-20)15(23)9-4-11-2-1-3-13(19)10-11/h1-10H,(H,21,24) |
| Molecular Formula | C17 H11 Cl2 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAXSAL&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* |