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. 2022 Nov 16;27(22):7938. doi: 10.3390/molecules27227938
al 1,2,3-alternate
BCX hexa-p-tert-butylcalix[6]arene
CBS Complete Basis Set
CCSD(T) coupled cluster singles and doubles with perturbative triples correction
CSD Cambridge Structural Database
CX calix[6]arene
DF density fitting
DFT Density-Functional Theory
DFT+D Density-Functional Theory with dispersion correction
FF Finite-field
F-SAPT Functional-group SAPT
I-SAPT Intramolecular SAPT
HF Hartree-Fock
MP2 Møller-Plesset theory to the second order
pc pinched-cone
SAPT Symmetry-Adapted Perturbation Theory
SMFA Systematic Molecular Fragmentation by Annihilation
SSMF Symmetrized Systematic Molecular Fragmentation
SCS-MP2 spin-component-scaled MP2
wc winged-cone
ZPVE zero-point vibrational energy