2-TDDFT-E-f.zip (1.45 MB)
2-TDDFT-E-f.zip
2001 geometries of acridophosphine derivative (compound 2 in T. A. Schaub, S. M. Brülls, P. O. Dral, F. Hampel, H. Maid, M. Kivala, Chem. Eur. J. 2017, 23, 6988–6992, DOI: 10.1002/chem.201701412) in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geometries were obtained from a Wigner distribution. The first geometry is an equilibrium geometry.
The raw data generated by Pavlo O. Dral
The data was converted into the final format by Bao-Xin Xue
