Published April 29, 2026
| Version v1.0
Dataset
Open
PATXEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PATXEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.7b01198 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.628 |
| E(S2) SA-CASSCF / eV | 4.731 |
| E(T1) SA-CASSCF / eV | 3.556 |
| E(T2) SA-CASSCF / eV | 4.226 |
| f(S1) SA-CASSCF | 0.061283731 |
| f(S2) SA-CASSCF | 0.01803813 |
| E(S1) SC-NEVPT2 / eV | 3.541 |
| E(S2) SC-NEVPT2 / eV | 3.917 |
| E(T1) SC-NEVPT2 / eV | 3.263 |
| E(T2) SC-NEVPT2 / eV | 3.611 |
| f(S1) SC-NEVPT2 | 0.046886782 |
| f(S2) SC-NEVPT2 | 0.014936983 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PATXEQ |
| SMILES | CC(C)(C)N+ 1=Cc2ccccc2B- 2(O1)Oc1ccccc1O2 |
| InChI | InChI=1S/C17H18BNO3/c1-17(2,3)19-12-13-8-4-5-9-14(13)18(22-19)20-15-10-6-7-11-16(15)21-18/h4-12H,1-3H3 |
| Molecular Formula | C17 H18 B1 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PATXEQ&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* |