Published April 29, 2026
| Version v1.0
Dataset
Open
XISHUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of XISHUE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c3ra47277a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.967 |
| E(S2) SA-CASSCF / eV | 5.939 |
| E(T1) SA-CASSCF / eV | 2.755 |
| E(T2) SA-CASSCF / eV | 4.241 |
| f(S1) SA-CASSCF | 0.954523772 |
| f(S2) SA-CASSCF | 0.458856881 |
| E(S1) SC-NEVPT2 / eV | 3.629 |
| E(S2) SC-NEVPT2 / eV | 5.272 |
| E(T1) SC-NEVPT2 / eV | 2.839 |
| E(T2) SC-NEVPT2 / eV | 4.239 |
| f(S1) SC-NEVPT2 | 0.697431859 |
| f(S2) SC-NEVPT2 | 0.407301512 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XISHUE |
| SMILES | Fc1c(F)c(F)c(c(F)c1F)C(=O)C1=CC=C(N1)C1=CC=CN1 |
| InChI | InChI=1S/C15H7F5N2O/c16-10-9(11(17)13(19)14(20)12(10)18)15(23)8-4-3-7(22-8)6-2-1-5-21-6/h1-5,21-22H |
| Molecular Formula | C15 H7 F5 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XISHUE&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* |