Published April 29, 2026
| Version v1.0
Dataset
Open
USIXIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of USIXIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811018563 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.991 |
| E(S2) SA-CASSCF / eV | 6.065 |
| E(T1) SA-CASSCF / eV | 4.282 |
| E(T2) SA-CASSCF / eV | 4.595 |
| f(S1) SA-CASSCF | 0.075237375 |
| f(S2) SA-CASSCF | 0.072173083 |
| E(S1) SC-NEVPT2 / eV | 5.83 |
| E(S2) SC-NEVPT2 / eV | 5.964 |
| E(T1) SC-NEVPT2 / eV | 4.492 |
| E(T2) SC-NEVPT2 / eV | 4.703 |
| f(S1) SC-NEVPT2 | 0.074886426 |
| f(S2) SC-NEVPT2 | 0.069373831 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | USIXIE |
| SMILES | O=S(=O)(O- )c1cnH+ ccc1CCCc1ccnH+ cc1S(=O)(=O)O- |
| InChI | InChI=1S/C13H14N2O6S2/c16-22(17,18)12-8-14-6-4-10(12)2-1-3-11-5-7-15-9-13(11)23(19,20)21/h4-9H,1-3H2,(H,16,17,18)(H,19,20,21) |
| Molecular Formula | C13 H14 N2 O6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=USIXIE&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* |