Table 2 Details of HBs in the sample where the fraction of an individual HB is highest among all samples for all the six models.

From: Theoretical study of cellulose II nanocrystals with different exposed facets

Models

Type

Fmax

Dist/Å

Ang/°

ρ(r)

EHB/ kcal·mol−1

6A6

O2H⋯O2

0.925

2.748

162.870

0.035

− 7.036

O6H⋯O2

0.950

2.743

160.517

0.026

− 4.969

O6H⋯O6

0.923

2.767

162.871

0.036

− 7.218

O2H⋯O6

0.913

2.757

161.001

0.043

− 8.901

O3H⋯O5

0.938

2.738

160.252

0.025

− 4.907

O3H⋯O4

0.663

2.771

160.359

0.035

− 7.161

6A12

O2H⋯O2

0.930

2.747

162.849

0.038

− 7.732

O6H⋯O2

0.956

2.749

161.395

0.033

− 6.607

O6H⋯O6

0.924

2.765

163.360

0.037

− 7.517

O2H⋯O6

0.891

2.754

159.548

0.023

− 4.291

O3H⋯O5

0.942

2.728

159.264

0.025

− 4.725

O6H⋯O3

0.671

2.767

162.158

0.038

− 7.760

6A19

O2H ⋯O2

0.960

2.762

164.572

0.039

− 8.025

O6H⋯O2

0.976

2.736

161.872

0.018

− 3.306

O6H⋯O6

0.923

2.761

162.411

0.038

− 7.769

O2H⋯O6

0.984

2.722

163.884

0.040

− 8.064

O3H⋯O5

0.974

2.707

160.031

0.024

− 4.554

O6H⋯O3

0.634

2.804

159.806

0.039

− 8.034

10A12

O2H⋯O2

0.926

2.752

162.679

0.031

− 6.131

O6H⋯O2

0.962

2.746

161.647

0.037

− 7.452

O6H⋯O6

0.924

2.767

163.299

0.034

− 6.918

O2H⋯O6

0.914

2.752

160.441

0.040

− 8.223

O3H⋯O5

0.948

2.731

159.488

0.027

− 5.237

6B12

O2H⋯O2

0.914

2.748

162.806

0.030

− 6.029

O6H⋯O2

0.921

2.750

160.769

0.023

− 4.414

O2H⋯O6

0.926

2.752

161.920

0.033

− 6.646

O3H⋯O5

0.930

2.732

159.522

0.042

− 8.586

6O12

O6H⋯O2

0.844

2.756

161.307

0.035

− 7.126

O3H⋯O6

0.712

2.788

159.231

0.037

− 7.412

O2H⋯O6

0.764

2.786

158.271

0.020

− 3.703

O3H⋯O5

0.958

2.732

161.898

0.020

− 3.751

O6H ⋯O3

0.872

2.747

161.186

0.026

− 5.107

  1. The HBs type, fraction (Fmax) and O⋯O distance (Dist), HB angle (Ang), the electron density ρ(r) and corresponding HBs strength (EHB) are included.
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