pbe functional  (Molecular Dynamics Inc)

Journal: Nature Communications

Article Title: A human-machine interface for automatic exploration of chemical reaction networks

doi: 10.1038/s41467-024-47997-9

Figure Lengend Snippet: Path ( A ) shows a catalytic path similar to the literature path in which the catalyst is fully recovered. Path ( B ) diverges at intermediate m5 with the addition of a second methanol molecule instead of CO. The path still leads to acetic acid, but the catalyst requires an addition reaction of CO to recover an intermediate of the catalytic cycle. Electronic energies are based on PBE0-D3BJ/def2-TZVP single-point calculations on GFN2-xTB optimized stationary points and are given in kJ mol −1 . Both electronic structure methods include an implicit description of water as the solvent. Transition states are marked as red lines and barrier-less reactions are represented by gray dotted lines. The two path diagrams ( A , B ) were directly exported from HERON and then manually augmented with Lewis structures. Source data are provided as a Source Data file.

Article Snippet: Further refinement of the Monsanto network was carried out with the (pure) generalized-gradient-approximation Perdew–Burke–Ernzerhof , (PBE) exchange-correlation functional with 25 % exact exchange (PBE0) .

Techniques: Solvent

Journal: Nature Communications

Article Title: A human-machine interface for automatic exploration of chemical reaction networks

doi: 10.1038/s41467-024-47997-9

Figure Lengend Snippet: The energetically lowest path found consisted of a single elementary step to break the H 3 C-I bond and form the H 3 C-CO bond to arrive at intermediate m3a . Other paths proceed via two separate transition states and differ in the ligand sphere of the reaction intermediates m2 and m2a . PBE0-D3BJ/def2-TZVP single-point electronic energies were obtained for GFN2-xTB optimized stationary points (both electronic structure models with implicit water solvent, see computational methodology). Energies of transition state structures are marked by red horizontal lines. All energies are given in kJ mol −1 . Source data are provided as a Source Data file.

Article Snippet: Further refinement of the Monsanto network was carried out with the (pure) generalized-gradient-approximation Perdew–Burke–Ernzerhof , (PBE) exchange-correlation functional with 25 % exact exchange (PBE0) .

Techniques: Solvent