Table 3 Calculated energies of 6 × 3, 234432 and 34443 models with various methods (kJ/mol).

From: The Shape of Native Plant Cellulose Microfibrils

  

34443

234432

6 × 3

In vacuum

VASP

Rel. E

52

0

371

Rel. E/glucan

0.7

0

5.1

M05-2X/6–31 G(d)

Rel. E

0

244.8

356.3

Rel. E/glucan

0

3.4

4.9

B3LYP-D3/6–31 G(d)

Rel. E

0

260.4

435.8

Rel. E/glucan

0

3.6

6.1

B3LYP/6–31 G(d)

Rel. E

0

335.6

291.4

Rel. E/glucan

0

4.7

4.0

mpw1pw91/6–31 G(d)

Rel. E

0

316.6

276.6

Rel. E/glucan

0

4.4

3.9

In water (IEF-PCM)

M05-2X/6–31 G(d)

Rel. E

0

134.4

280.3

Rel. E/glucan

0

1.9

3.9

B3LYP-D3/6–31 G(d)

Rel. E

0

155.0

363.9

Rel. E/glucan

0

2.2

5.1

B3LYP/6–31 G(d)

Rel. E

0

230.3

219.6

Rel. E/glucan

0

3.2

3.1

  1. Rel. E: relative potential energy, Rel. E/glucan: relative potential energy normalized on a per glucan unit base. The lowest energy obtained from each method was set to 0 kJ/mol.
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