Published April 29, 2026
| Version v1.0
Dataset
Open
OBOMOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBOMOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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(46.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314616020265 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.928 |
| E(S2) SA-CASSCF / eV | 6.095 |
| E(T1) SA-CASSCF / eV | 3.325 |
| E(T2) SA-CASSCF / eV | 4.494 |
| f(S1) SA-CASSCF | 0.478210275 |
| f(S2) SA-CASSCF | 0.726468692 |
| E(S1) SC-NEVPT2 / eV | 3.894 |
| E(S2) SC-NEVPT2 / eV | 4.518 |
| E(T1) SC-NEVPT2 / eV | 2.822 |
| E(T2) SC-NEVPT2 / eV | 4.027 |
| f(S1) SC-NEVPT2 | 0.377921356 |
| f(S2) SC-NEVPT2 | 0.538509968 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBOMOK |
| SMILES | COc1cc(OC)c(C=CC(=O)c2ccc3OCOc3c2)cc1OC |
| InChI | InChI=1S/C19H18O6/c1-21-16-10-18(23-3)17(22-2)9-13(16)4-6-14(20)12-5-7-15-19(8-12)25-11-24-15/h4-10H,11H2,1-3H3 |
| Molecular Formula | C19 H18 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBOMOK&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* |