Published April 29, 2026
| Version v1.0
Dataset
Open
FAXYUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAXYUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804032234 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.445 |
| E(S2) SA-CASSCF / eV | 5.491 |
| E(T1) SA-CASSCF / eV | 4.339 |
| E(T2) SA-CASSCF / eV | 4.762 |
| f(S1) SA-CASSCF | 0.007061465 |
| f(S2) SA-CASSCF | 0.027957133 |
| E(S1) SC-NEVPT2 / eV | 4.947 |
| E(S2) SC-NEVPT2 / eV | 4.951 |
| E(T1) SC-NEVPT2 / eV | 4.271 |
| E(T2) SC-NEVPT2 / eV | 4.359 |
| f(S1) SC-NEVPT2 | 0.006415884 |
| f(S2) SC-NEVPT2 | 0.025205767 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAXYUZ |
| SMILES | NH3+ c1cc(cc(N)c1C)S(=O)(=O)O- |
| InChI | InChI=1S/C7H10N2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12) |
| Molecular Formula | C7 H10 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAXYUZ&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* |