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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