Aniline dimer geometries, together with binding energies in kcal/mol relative to the most stable structure, calculated with SCS-LMP2 and by 3 bohr extended domains, extrapolated to the CBS limit (based on and ).
Aniline trimer geometries, together with binding energies in kcal/mol relative to the most stable structure, calculated with SCS-LMP2 and by 3 bohr extended domains, extrapolated to the CBS limit (based on and ).
Binding energies in kcal/mol, calculated with SCS-LMP2. X and Y refer to the basis sets during the single point calculations and the optimization, respectively. Ext. denotes by 3 bohr extended domains, full denotes extended domains over the whole particular monomer. In the second line of the trimers, the three-body interaction energy is given.
DFT-SAPT components of the interaction energies for the benzene dimer and the three lowest-energy geometries of the aniline dimer optimized using SCS-LMP2 and the basis set. The LPBE0AC exchange correlation potential in combination with the ALDA kernel has been used for the DFT-SAPT calculations. All values are given in kcal/mol.
Counterpoise corrected interaction energies in kcal/mol, calculated within basis sets and normal domains. In parentheses the deviations from the LCCSD(T) reference calculations are given. For the trimer structures the individual three-body interaction energies [and their deviations from the LCCSD(T) reference value] are given in the second line.
Calculated harmonic vibrational frequencies in , their according shifts (in parentheses) and the relative intensities (arbitrary units), calculated with SCS-LMP2 and basis sets. Experimental data are also given, cf. Refs. 4–6.
Types of edges (intermonomer bonding) in the nomenclature of the aniline clusters.
Topological symbols of the nomenclature. The initial and terminal vertices are drawn as empty circles.
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