Published April 29, 2026
| Version v1.0
Dataset
Open
UBAKAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of UBAKAM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314616017788 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.534 |
| E(S2) SA-CASSCF / eV | 7.241 |
| E(T1) SA-CASSCF / eV | 4.467 |
| E(T2) SA-CASSCF / eV | 4.709 |
| f(S1) SA-CASSCF | 0.067549102 |
| f(S2) SA-CASSCF | 0.038652897 |
| E(S1) SC-NEVPT2 / eV | 5.024 |
| E(S2) SC-NEVPT2 / eV | 6.102 |
| E(T1) SC-NEVPT2 / eV | 4.219 |
| E(T2) SC-NEVPT2 / eV | 4.502 |
| f(S1) SC-NEVPT2 | 0.061323184 |
| f(S2) SC-NEVPT2 | 0.032573793 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UBAKAM |
| SMILES | NH3+ c1cc(C)c(cc1OC)S(=O)(=O)O- |
| InChI | InChI=1S/C8H11NO4S/c1-5-3-6(9)7(13-2)4-8(5)14(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12) |
| Molecular Formula | C8 H11 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UBAKAM&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* |