Published April 29, 2026
| Version v1.0
Dataset
Open
RIXHUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of RIXHUD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3CE41853G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.451 |
| E(S2) SA-CASSCF / eV | 5.596 |
| E(T1) SA-CASSCF / eV | 3.938 |
| E(T2) SA-CASSCF / eV | 4.5 |
| f(S1) SA-CASSCF | 0.11776111 |
| f(S2) SA-CASSCF | 0.241708821 |
| E(S1) SC-NEVPT2 / eV | 4.551 |
| E(S2) SC-NEVPT2 / eV | 4.704 |
| E(T1) SC-NEVPT2 / eV | 3.73 |
| E(T2) SC-NEVPT2 / eV | 4.249 |
| f(S1) SC-NEVPT2 | 0.098315904 |
| f(S2) SC-NEVPT2 | 0.203155223 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RIXHUD |
| SMILES | Clc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 |
| InChI | InChI=1S/C16H11ClN2O/c17-12-6-8-13(9-7-12)18-16(20)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20) |
| Molecular Formula | C16 H11 Cl1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RIXHUD&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* |