The optimized geometries (in Å and degree) for the D-A reaction of butadiene and ethylene. X1, X2, X3 are the midpoints of C2C3, C1C4, and C5C6, respectively.
Fundamental VB structures used in VB calculations.
Expression of n-RDMs containing auxiliary inactive orbitals.
The weights of VB structures at various geometries of Diels-Alder reaction of 1,3-butadiene and ethylene.
The overlap (V) of neighboring active LFOs at various geometries of Diels-Alder reaction butadiene and ethylene. a
D-A reaction barriers (E≠) and reaction enthalpies (ΔH) of butadiene and ethylene by various methods (energies are given in kcal/mol, the values include the zero-point energy correction obtained at B3LYP level are given in parentheses).
The RE cov-ion and values at different geometries (the energies are given in kcal/mol).
The CPU times per iteration (s) of the novel algorithm.
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