Directory content:
│   Phospine_data-kJ.xlsx
│   SI1.docx
│
├───Alanine_helices
│   ├───ala_alpha
│   └───ala_pi
├───Alpha_to_Pi_H-bond_sliding
├───Helices
│   ├───NoPd
│   └───Pd
│       ├───Intermediats
│       └───Reactants
├───OA_TS_animations
│   ├───PCy3_Pd_PhBr_TS1
│   ├───PPh3_Pd_PhBr_TS1
│   └───SPos_Pd_PhBr_TS1
├───opt_structures
└───pi-Pd-Met-Ala-OA

* SI1.docx

* Phospine_data-kJ.xlsx - Total and activation energy data for the phosphines di(PCy3), di(PPh3), and di(Spos).

* Alanine_helices - Data on the calculation of polyalanine helices and verification of the basis set (see more details in the readme in that folder).

* Alpha_to_Pi_H-bond_sliding - The folder contains guessed geometries of alpha- to pi- transition state.

* Helices - Optimization results for Poly(AlaMet), Poly(ValMet), and Poly(IleMet). The xlsx files contain the results obtained in Crystal17, as well as files containing structural data. (The numbers in the file names indicate the symmetry group parameters in crystallographic notation q and p.)

* OA_TS_animations - The OA_TS_animations directory contains multi-XYZ files that visualize the imaginary vibrational frequencies corresponding to the oxidative addition transition state (TS1) for the di(PCy3), di(PPh3), and di(Spos) ligands, respectively.

* opt_structures - This directory contains the DFT-optimized geometries for the PhBr molecule and the three investigated ligands—di(PCy3), di(PPh3), and di(Spos)—in their four studied conformations: the reactant, a pre-reactive complex (1p, where PhBr is coordinated to the Pd center), the oxidative addition transition state (TS1), and the oxidative addition intermediate (1).

* pi-Pd-Met-Ala-OA - Results of calculation of the oxidative addition reaction in the molecular (non-periodic) model.