Published April 29, 2026
| Version v1.0
Dataset
Open
UGEBUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of UGEBUF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc14lyqd (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.955 |
| E(S2) SA-CASSCF / eV | 6.179 |
| E(T1) SA-CASSCF / eV | 3.709 |
| E(T2) SA-CASSCF / eV | 4.675 |
| f(S1) SA-CASSCF | 0.146370624 |
| f(S2) SA-CASSCF | 0.365702232 |
| E(S1) SC-NEVPT2 / eV | 5.152 |
| E(S2) SC-NEVPT2 / eV | 5.267 |
| E(T1) SC-NEVPT2 / eV | 3.91 |
| E(T2) SC-NEVPT2 / eV | 4.678 |
| f(S1) SC-NEVPT2 | 0.126629747 |
| f(S2) SC-NEVPT2 | 0.311728686 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UGEBUF |
| SMILES | Cc1nH+ cc(CS(=O)(=O)O- )c(N)n1 |
| InChI | InChI=1S/C6H9N3O3S/c1-4-8-2-5(6(7)9-4)3-13(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H,10,11,12) |
| Molecular Formula | C6 H9 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UGEBUF&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* |