Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics

This dataset contains the following calculation outputs.<br>-----------------------------Geometry optimisation outputs:..................OPTIMISATION_M-Cz_State_Conformer.outElectronic structure calculation:...............ELECTRONIC_STRUCTURE_M-Cz_State_Conformer.outScan along Phi starting from the S1 geometry:...TORSION_SCAN_M-Cz_sp-#.out | Note: if singlet and triplet calculations were performed in different files, both are provided.Scan along M-B starting from the S1 geometry:...STRETCH_SCAN_M-Cz_sp-#.out | Note: "m" replaces a minus sign.Scan along Phi starting from the GS geometry:...TORSION_SCAN_GS_M-Cz_sp-#.outQuantum dynamics operator and input files:......DYNAMICS_M-Cz-#.inp / .opSpin-Orbit Coupling calculations (SOC):.........SOC_M-Cz.outAdiabatic-to-diabatic rotation matrix:..........SOC_M-Cz.rotation-matrix.dat<br>For Dynamics, the number corresponds to the following:Ag-Cz:-----------------------------I:......Dynamics with the full HamiltonianII:.....Dynamics without 3LE(CAAC)III:....Dynamics without 3LE(Cz)IV:.....Dynamics without 3LE(CAAC) nor 3LE(Cz)<br>Cu-Cz-----------------------------I:......Dynamics with the full HamiltonianII:.....Dynamics without 3CTIII:....Dynamics without 3LE(Cz) IV:.....Dynamics without 3LE(CAAC)V:......Dynamics without 1LE(CAAC)VI:.....Dynamics without 3LE(Cz) nor 1LE(CAAC)VII:....Dynamics without 3LE(CAAC), 3LE(Cz) nor 1LE(CAAC)