Published April 29, 2026
| Version v1.0
Dataset
Open
ILUBEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of ILUBEY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.6b00325 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.874 |
| E(S2) SA-CASSCF / eV | 6.067 |
| E(T1) SA-CASSCF / eV | 4.542 |
| E(T2) SA-CASSCF / eV | 4.624 |
| f(S1) SA-CASSCF | 0.021273231 |
| f(S2) SA-CASSCF | 0.008805178 |
| E(S1) SC-NEVPT2 / eV | 5.191 |
| E(S2) SC-NEVPT2 / eV | 5.448 |
| E(T1) SC-NEVPT2 / eV | 4.476 |
| E(T2) SC-NEVPT2 / eV | 4.57 |
| f(S1) SC-NEVPT2 | 0.018801694 |
| f(S2) SC-NEVPT2 | 0.00790722 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ILUBEY |
| SMILES | CC1(C)CCCC(C)(C)N1CCCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C24H24BF10N/c1-23(2)7-5-8-24(3,4)36(23)10-6-9-25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h5-10H2,1-4H3 |
| Molecular Formula | C24 H24 B1 F10 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ILUBEY&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* |