In the database folder are collected all the computations reported in the associated article These are: 1-DFT Contains the input and output of the geometry optimization and frequency computation performed with Gaussian 09 revision D.01 program 2-CASSCF All the computation in this folder are performed with GAMESS code Contains three subfolders: FC Stands for Frank-Condon and contains the three SA10-CASSCF energy computations performed upon the optimized geometry within a (6,6), (12,9) and (12,12) active space size The 1212 folder also contains the computation of the diabatic states and the XMCQDPT energy computation Q003 Stands for Q displacement along all normal modes being 0.03 The subfolders positive and negative stand for +0.03 or -0.03 displacement, respectively Inside each there are the input and output files of the SA10-CASSCF(12,12) computations including diabatization at each displaced geometry The labeling of the files corresponds to the normal mode displaced Scans This folder contains energy scans at SA10-CASSCF(12,12) level performed for the selected au and ag modes These scans go from Q=-1.5 to Q=1.5 for the ag modes and from Q=-0.5 to Q=0.5 for the au modes The labeling of the files corresponds to the normal mode displaced 3-MCTDH Contains the inputs and the output of the wave-packet propagations performed with the MCTDH 8.5.7 code The input files are the *.in (input) and *.op (operator) files and the output file is called output There are six subfolders for six wave-packet propagations that differ in the Hamiltonian operator LVC1 Wave-packet propagation using the Linear Vibronic Coupling model values obtained from the gradients computed from the numerical differents from the Q=0.03 and Q=-0.03 computations LVC2 Wave-packet propagation using the Linear Vibronic Coupling model values obtained from the Scans computations and potential energy fittings LVC2-wo-113-116-118 Wave-packet propagation using the LVC2 model without including the ag modes 113, 116 and 118 LVC2-wo-au Wave-packet propagation using the LVC2 model without including the au modes LVC2-wo-S3 Wave-packet propagation using the LVC2 model without including the S3 state LVC2-wo-S8 Wave-packet propagation using the LVC2 model without including the S8 state