Table 1 The calculated electronic topological properties, together with the bonding energy, length and angle, for the 10 relevant HNI bonds that are directly involved in the two distinct modes of the hydrogen-bonding interaction.

From: The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3

BCP

ρ (a.u.)

∇2ρ (a.u.)

EHB(meV)

Bonding length (Å)

Bonding angle (°)

α-mode

 HN(1) IA(1)

0.01747

0.03072

99.20

2.64

171.1

 HN(2) IA(2)

0.01706

0.03052

97.28

2.65

165.9

 HN(3) IE(2)

0.00882

0.02410

59.61

3.04

119.9

 HN(3) IE(3)

0.00994

0.02437

62.95

2.96

126.7

 HN(3) IE(4)

0.00958

0.02419

62.02

2.98

122.3

 

Total EHB of α-mode

 

381.06(meV)

  

β-mode

 HN(1) IA(1)

0.00913

0.02397

59.92

2.99

132.1

 HN(1) IE(4)

0.01070

0.02408

64.27

2.91

133.0

 HN(2) IA(2)

0.01007

0.02408

62.58

2.95

133.3

 HN(2) IE(3)

0.01038

0.02401

63.12

2.93

132.1

 HN(3) IE(1)

0.01603

0.02731

87.30

2.68

175.9

 

Total EHB of β-mode

 

337.19(meV)

  
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