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

This dataset contains the following calculation outputs.

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Geometry optimisation outputs:..................OPTIMISATION_M-Cz_State_Conformer.out

Electronic structure calculation:...............ELECTRONIC_STRUCTURE_M-Cz_State_Conformer.out

Scan 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-#.out

Quantum dynamics operator and input files:......DYNAMICS_M-Cz-#.inp / .op

Spin-Orbit Coupling calculations (SOC):.........SOC_M-Cz.out

Adiabatic-to-diabatic rotation matrix:..........SOC_M-Cz.rotation-matrix.dat

For Dynamics, the number corresponds to the following:

Ag-Cz:

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I:......Dynamics with the full Hamiltonian

II:.....Dynamics without 3LE(CAAC)

III:....Dynamics without 3LE(Cz)

IV:.....Dynamics without 3LE(CAAC) nor 3LE(Cz)

Cu-Cz

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I:......Dynamics with the full Hamiltonian

II:.....Dynamics without 3CT

III:....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)