endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.404599) no sphere ==> opt, E =--823.551412076 , G =-823.403465, GN 0.000012831
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the...
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome