Published April 29, 2026
| Version v1.0
Dataset
Open
OMOXEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of OMOXEV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(45.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/asia.201600060 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.773 |
| E(S2) SA-CASSCF / eV | 6.094 |
| E(T1) SA-CASSCF / eV | 4.24 |
| E(T2) SA-CASSCF / eV | 4.518 |
| f(S1) SA-CASSCF | 0.045129791 |
| f(S2) SA-CASSCF | 0.021931666 |
| E(S1) SC-NEVPT2 / eV | 5.146 |
| E(S2) SC-NEVPT2 / eV | 5.738 |
| E(T1) SC-NEVPT2 / eV | 4.273 |
| E(T2) SC-NEVPT2 / eV | 4.472 |
| f(S1) SC-NEVPT2 | 0.04023162 |
| f(S2) SC-NEVPT2 | 0.020650795 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OMOXEV |
| SMILES | CCC1B(C(C)CN1c1ccccc1)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C18H17BF5N/c1-3-12-19(10(2)9-25(12)11-7-5-4-6-8-11)13-14(20)16(22)18(24)17(23)15(13)21/h4-8,10,12H,3,9H2,1-2H3 |
| Molecular Formula | C18 H17 B1 F5 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OMOXEV&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* |