Published April 29, 2026
| Version v1.0
Dataset
Open
QIWYEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIWYEA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1139/cjc-78-10-1325 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.718 |
| E(S2) SA-CASSCF / eV | 7.597 |
| E(T1) SA-CASSCF / eV | 4.523 |
| E(T2) SA-CASSCF / eV | 4.663 |
| f(S1) SA-CASSCF | 0.047061908 |
| f(S2) SA-CASSCF | 0.025503808 |
| E(S1) SC-NEVPT2 / eV | 4.451 |
| E(S2) SC-NEVPT2 / eV | 5.621 |
| E(T1) SC-NEVPT2 / eV | 4.073 |
| E(T2) SC-NEVPT2 / eV | 4.354 |
| f(S1) SC-NEVPT2 | 0.031179837 |
| f(S2) SC-NEVPT2 | 0.018868862 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIWYEA |
| SMILES | COc1ccc(cc1)B- 1(OCC(C)(C)C=N+ 1O)c1ccc(OC)cc1 |
| InChI | InChI=1S/C19H24BNO4/c1-19(2)13-21(22)20(25-14-19,15-5-9-17(23-3)10-6-15)16-7-11-18(24-4)12-8-16/h5-13,22H,14H2,1-4H3 |
| Molecular Formula | C19 H24 B1 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIWYEA&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* |