Published April 29, 2026
| Version v1.0
Dataset
Open
OSINEL
Description
Excited state energies, ORCA output file and optimised ground state geometry of OSINEL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b1d1c33ba5aade7f84bbb78e7f64c57c
|
27.8 MB | Download |
|
md5:c9cefe7d90a147c9ac8ebd89142914c0
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc1mbrzp (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.58 |
| E(S2) SA-CASSCF / eV | 5.046 |
| E(T1) SA-CASSCF / eV | 2.8 |
| E(T2) SA-CASSCF / eV | 4.225 |
| f(S1) SA-CASSCF | 0.011470028 |
| f(S2) SA-CASSCF | 0.469026285 |
| E(S1) SC-NEVPT2 / eV | 3.568 |
| E(S2) SC-NEVPT2 / eV | 3.854 |
| E(T1) SC-NEVPT2 / eV | 2.574 |
| E(T2) SC-NEVPT2 / eV | 3.668 |
| f(S1) SC-NEVPT2 | 0.009651989 |
| f(S2) SC-NEVPT2 | 0.331717915 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OSINEL |
| SMILES | BrCC(=O)c1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2 |
| Molecular Formula | C18 H11 Br1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OSINEL&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* |