Published April 29, 2026
| Version v1.0
Dataset
Open
BOBKAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOBKAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja410528y (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.892 |
| E(S2) SA-CASSCF / eV | 4.792 |
| E(T1) SA-CASSCF / eV | 2.977 |
| E(T2) SA-CASSCF / eV | 3.884 |
| f(S1) SA-CASSCF | 0.396409718 |
| f(S2) SA-CASSCF | 0.117266911 |
| E(S1) SC-NEVPT2 / eV | 3.371 |
| E(S2) SC-NEVPT2 / eV | 4.499 |
| E(T1) SC-NEVPT2 / eV | 2.737 |
| E(T2) SC-NEVPT2 / eV | 3.785 |
| f(S1) SC-NEVPT2 | 0.343354103 |
| f(S2) SC-NEVPT2 | 0.110090606 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOBKAG |
| SMILES | CN1C(=C(C)N(C)C1=SiH Si (C(C)(C)C)(C(C)(C)C)C(C)(C)C)C |
| InChI | InChI=1S/C19H40N2Si2/c1-14-15(2)21(13)16(20(14)12)22-23(17(3,4)5,18(6,7)8)19(9,10)11/h22H,1-13H3 |
| Molecular Formula | C19 H40 N2 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOBKAG&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* |