Published April 29, 2026
| Version v1.0
Dataset
Open
OBOMUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBOMUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314616020290 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.508 |
| E(S2) SA-CASSCF / eV | 5.941 |
| E(T1) SA-CASSCF / eV | 3.246 |
| E(T2) SA-CASSCF / eV | 4.238 |
| f(S1) SA-CASSCF | 0.738211383 |
| f(S2) SA-CASSCF | 0.707617137 |
| E(S1) SC-NEVPT2 / eV | 3.889 |
| E(S2) SC-NEVPT2 / eV | 4.586 |
| E(T1) SC-NEVPT2 / eV | 3.164 |
| E(T2) SC-NEVPT2 / eV | 3.942 |
| f(S1) SC-NEVPT2 | 0.521189869 |
| f(S2) SC-NEVPT2 | 0.546278352 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBOMUQ |
| SMILES | CN(C)c1ccc(C=CC(=O)c2ccc3OCOc3c2)cc1 |
| InChI | InChI=1S/C18H17NO3/c1-19(2)15-7-3-13(4-8-15)5-9-16(20)14-6-10-17-18(11-14)22-12-21-17/h3-11H,12H2,1-2H3 |
| Molecular Formula | C18 H17 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBOMUQ&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* |