Note: In all pdb files, the atoms that have been kept fixed have an occupancy = 1. The atomic positions that have been minimized have an occupancy = 0.


p-H-TS-cosmo.pdb  Geometry of the transition state of benzylamine where the environment has been taken into account at the COSMO level
p-H-TS-electros.pdb Geometry of the transition state of benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
p-H-TS-mech.pdb  Geometry of the transition state of benzylamine where the environment has been taken into account at the QM/MM with mechanic embedding level
p-H-reactant-cosmo.pdb Geometry of the reactant of benzylamine where the environment has been taken into account at the COSMO level
p-H-reactant-electros.pdb Geometry of the reactant of benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
p-H-reactant-mech.pdb  Geometry of the reactant of benzylamine where the environment has been taken into account at the QM/MM with mechanic embedding level
p-NO2-TS-electros.pdb Geometry of the reactant of p-NO2-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
p-NO2-reactant-electros.pdb Geometry of the transition state of p-NO2-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
p-OH-TS-electros.pdb Geometry of the transition state of p-OH-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
p-OH-reactant-electros.pdb Geometry of the reactant of p-OH-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level

The transition modes are written in xyz format. The atom ordering is the same as in the pdb files. The units of the transition mode are in Angstrom.

tsmode_p-H-cosmo.xyz  Transition mode of benzylamine where the environment has been taken into account at the COSMO level
tsmode_p-H-electros.xyz Transition mode of benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
tsmode_p-H-mech.xyz Transition mode of benzylamine where the environment has been taken into account at the QM/MM with mechanic embedding level
tsmode_p-NO2-electros.xyz Transition mode of p-NO2-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level
tsmode_p-OH-electros.xyz Transition mode of p-OH-benzylamine where the environment has been taken into account at the QM/MM with electrostatic embedding level