First-principles intermolecular binding energies in organic molecular crystals

Enantiotropically-related polymorphs of {4-(4-chloro-3-fluorophenyl)-2-[4-(methyloxy)phenyl]-1,3-thiazol-5-yl} acetic acid: Crystal structures and multinuclear solid-state NMR

“…structure. 68 The cohesive energies of Forms 1 and 2 were found to be 53.1 and 47.5 kcal/mol, respectively, suggesting that Form 1 would be $6 kcal/mol more stable at 0 K, in qualitative agreement with the known thermodynamic stability relationship of these phases. 10 This result neglects basis-set superposition errors (BSSE), which are expected to be small for the nearly complete numerical basis sets used here.…”

Simulating vapour growth morphology of crystalline urea using modified attachment energy model

“…The hybrid functional is chosen because of its success in predicting the properties of molecular crystals [24,25]. An important issue connected with the calculation of lattice energy and AE of molecular layers is the basis-set superposition error (BSSE).…”

First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate

“…[17][18][19][20][21][22][23][24][25][26][27][28][29] Of particular importance for comparison with this work are the firstprinciples studies by Gan et al, 19 Byrd and Rice, 24 and Brand. 20 Gan et al 19 performed density functional theory ͑DFT͒ calculations using the Perdew-Burke-Ernzerhof ͑PBE͒ functional and a Gaussian basis set to simulate the hydrostatic compression of PETN.…”