Published April 29, 2026
| Version v1.0
Dataset
Open
ASIYUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASIYUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2011.03.091 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.268 |
| E(S2) SA-CASSCF / eV | 7.274 |
| E(T1) SA-CASSCF / eV | 4.304 |
| E(T2) SA-CASSCF / eV | 4.869 |
| f(S1) SA-CASSCF | 0.073769985 |
| f(S2) SA-CASSCF | 0.177926308 |
| E(S1) SC-NEVPT2 / eV | 5.221 |
| E(S2) SC-NEVPT2 / eV | 6.035 |
| E(T1) SC-NEVPT2 / eV | 4.292 |
| E(T2) SC-NEVPT2 / eV | 4.876 |
| f(S1) SC-NEVPT2 | 0.073115846 |
| f(S2) SC-NEVPT2 | 0.147635171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASIYUX |
| SMILES | COc1ccnH+ c(NOS(=O)(=O)O- )n1 |
| InChI | InChI=1S/C5H7N3O5S/c1-12-4-2-3-6-5(7-4)8-13-14(9,10)11/h2-3H,1H3,(H,6,7,8)(H,9,10,11) |
| Molecular Formula | C5 H7 N3 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASIYUX&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* |