Published April 29, 2026
| Version v1.0
Dataset
Open
WADYUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of WADYUX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.1 MB)
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md5:34592e03000f98dcf47f972184c16d59
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810048063 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.923 |
| E(S2) SA-CASSCF / eV | 7.56 |
| E(T1) SA-CASSCF / eV | 3.81 |
| E(T2) SA-CASSCF / eV | 4.848 |
| f(S1) SA-CASSCF | 0.001348988 |
| f(S2) SA-CASSCF | 0.036016064 |
| E(S1) SC-NEVPT2 / eV | 5.284 |
| E(S2) SC-NEVPT2 / eV | 6.515 |
| E(T1) SC-NEVPT2 / eV | 4.356 |
| E(T2) SC-NEVPT2 / eV | 4.873 |
| f(S1) SC-NEVPT2 | 0.00144768 |
| f(S2) SC-NEVPT2 | 0.031038265 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WADYUX |
| SMILES | NH3+ c1cc(ccc1N)S(=O)(=O)O- |
| InChI | InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) |
| Molecular Formula | C6 H8 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WADYUX&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* |