Published April 29, 2026
| Version v1.0
Dataset
Open
BOCWOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOCWOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(123.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:482e5a27218d3356a167ef17a29ba204
|
123.8 MB | Download |
|
md5:aa594db6a617571ef44e509a68540d87
|
3.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200800219 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.072 |
| E(S2) SA-CASSCF / eV | 5.176 |
| E(T1) SA-CASSCF / eV | 3.095 |
| E(T2) SA-CASSCF / eV | 4.216 |
| f(S1) SA-CASSCF | 0.218325013 |
| f(S2) SA-CASSCF | 0.562894174 |
| E(S1) SC-NEVPT2 / eV | 3.758 |
| E(S2) SC-NEVPT2 / eV | 3.847 |
| E(T1) SC-NEVPT2 / eV | 2.728 |
| E(T2) SC-NEVPT2 / eV | 3.89 |
| f(S1) SC-NEVPT2 | 0.165598638 |
| f(S2) SC-NEVPT2 | 0.408758093 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOCWOG |
| SMILES | CCCCN(CCCC)c1ccc2c(Oc3cccc4c3C2=CC(=O)C4(CCCC)CCCC)c1 |
| InChI | InChI=1S/C32H43NO2/c1-5-9-18-32(19-10-6-2)27-14-13-15-28-31(27)26(23-30(32)34)25-17-16-24(22-29(25)35-28)33(20-11-7-3)21-12-8-4/h13-17,22-23H,5-12,18-21H2,1-4H3 |
| Molecular Formula | C32 H43 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOCWOG&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* |