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Table 3 Breakdown of contributions to the total DFT-D lattice energies

From: A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

Crystal Conformational energy (kcal mol −1) Conformational deformation energy (kcal mol −1) van der Waals energy (kcal mol −1) Coulomb energy (kcal mol −1) Remaining energy (kcal mol −1) Lattice energy (kcal mol −1)
I 0.0 0.7 −33.2 −9.7 2.9 −39.4
II 0.0 0.2 −34.6 −9.5 1.5 −42.5
IIIa 1.6 1.0 −36.2 −9.3 2.1 −40.8
IIIb 0.0 1.0 −34.9 −11.4 0.0 −45.3
IV 0.0 1.4 −38.4 −8.7 1.8 −43.9