Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics Julien Eng Stuart Thompson Heather Goodwin Dan Credgington Thomas Penfold 10.25405/data.ncl.11336771.v1 https://data.ncl.ac.uk/articles/dataset/Competition_between_the_Heavy_Atom_Effect_and_Vibronic_Coupling_in_Donor-Bridge-Acceptor_Organometallics/11336771 <div>This dataset contains the following calculation outputs.</div><div><br></div><div>-----------------------------</div><div>Geometry optimisation outputs:..................OPTIMISATION_M-Cz_State_Conformer.out</div><div>Electronic structure calculation:...............ELECTRONIC_STRUCTURE_M-Cz_State_Conformer.out</div><div>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.</div><div>Scan along M-B starting from the S1 geometry:...STRETCH_SCAN_M-Cz_sp-#.out | Note: "m" replaces a minus sign.</div><div>Scan along Phi starting from the GS geometry:...TORSION_SCAN_GS_M-Cz_sp-#.out</div><div>Quantum dynamics operator and input files:......DYNAMICS_M-Cz-#.inp / .op</div><div>Spin-Orbit Coupling calculations (SOC):.........SOC_M-Cz.out</div><div>Adiabatic-to-diabatic rotation matrix:..........SOC_M-Cz.rotation-matrix.dat</div><div><br></div><div>For Dynamics, the number corresponds to the following:</div><div>Ag-Cz:</div><div>-----------------------------</div><div>I:......Dynamics with the full Hamiltonian</div><div>II:.....Dynamics without 3LE(CAAC)</div><div>III:....Dynamics without 3LE(Cz)</div><div>IV:.....Dynamics without 3LE(CAAC) nor 3LE(Cz)</div><div><br></div><div>Cu-Cz</div><div>-----------------------------</div><div>I:......Dynamics with the full Hamiltonian</div><div>II:.....Dynamics without 3CT</div><div>III:....Dynamics without 3LE(Cz) </div><div>IV:.....Dynamics without 3LE(CAAC)</div><div>V:......Dynamics without 1LE(CAAC)</div><div>VI:.....Dynamics without 3LE(Cz) nor 1LE(CAAC)</div><div>VII:....Dynamics without 3LE(CAAC), 3LE(Cz) nor 1LE(CAAC)</div> 2020-02-10 15:43:40 Organometallics intersystem crossing (ISC) Excited State Dynamics Heavy Atom Effect Quantum Chemistry Inorganic Chemistry