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bond_lengths.yaml
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bond_lengths.yaml
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- bond_order: 1.0
elements: [C, C]
length: 1.54
ref: ''
- bond_order: 2.0
elements: [C, C]
length: 1.34
ref: ''
- bond_order: 3.0
elements: [C, C]
length: 1.2
ref: ''
- bond_order: 1.0
elements: [C, H]
length: 1.08
ref: ''
- bond_order: 1.0
elements: [C, N]
length: 1.47
ref: ''
- bond_order: 2.0
elements: [C, N]
length: 1.3
ref: ''
- bond_order: 3.0
elements: [C, N]
length: 1.16
ref: ''
- bond_order: 2.0
elements: [C, O]
length: 1.23
ref: ''
- bond_order: 1.0
elements: [C, O]
length: 1.43
ref: ''
- bond_order: 1.0
elements: [C, S]
length: 1.82
ref: ''
- bond_order: 1.0
elements: [C, P]
length: 1.84
ref: ''
- bond_order: 1.0
elements: [C, Cl]
length: 1.76
ref: ''
- bond_order: 1.0
elements: [C, F]
length: 1.35
ref: ''
- bond_order: 1.0
elements: [B, C]
length: 1.66
ref: ''
- bond_order: 1.0
elements: [H, N]
length: 1.01
ref: ''
- bond_order: 1.0
elements: [Cl, N]
length: 1.69
ref: ''
- bond_order: 1.0
elements: [F, N]
length: 1.28
ref: ''
- bond_order: 1.0
elements: [N, N]
length: 1.45
ref: ''
- bond_order: 3.0
elements: [N, N]
length: 1.1
ref: ''
- bond_order: 1.0
elements: [H, H]
length: 1.07
ref: ''
- bond_order: 1.0
elements: [Cl, H]
length: 1.27
ref: ''
- bond_order: 1.0
elements: [F, H]
length: 0.92
ref: ''
- bond_order: 1.0
elements: [H, O]
length: 0.96
ref: ''
- bond_order: 1.0
elements: [O, O]
length: 1.48
ref: ''
- bond_order: 1.0
elements: [N, O]
length: 1.37
ref: ''
- bond_order: 1.0
elements: [F, O]
length: 1.45
ref: Based on HOF
- bond_order: 1.0
elements: [O, S]
length: 1.57
ref: Based on H2SO4 CCBDB
- bond_order: 1.0
elements: [F, P]
length: 1.65
ref: ''
- bond_order: 1.0
elements: [H, P]
length: 1.4
ref: ''
- bond_order: 1.0
elements: [N, P]
length: 1.5
ref: Estimate
- bond_order: 1.0
elements: [Cl, P]
length: 2.2
ref: Based on Pcl5 Axial Length (longest)
- bond_order: 1.0
elements: [O, P]
length: 1.51
ref: Based on P=O
- bond_order: 1.0
elements: [F, F]
length: 1.41
ref: Based on F-F.
- bond_order: 1.0
elements: [F, S]
length: 1.65
ref: Based on SF4 (axial)
- bond_order: 1.0
elements: [N, S]
length: 1.62
ref: Based on Optimized Structure.
- bond_order: 1.0
elements: [N, O]
length: 1.51
ref: Based on max NO in CCBDB
- bond_order: 1.0
elements: [S, S]
length: 2.06
ref: Based on S8 CCBDB
- bond_order: 1.0
elements: [H, S]
length: 1.35
ref: Based on SH CCBDB
- bond_order: 1.0
elements: [B, F]
length: 1.41
ref: Based on calculated value
- bond_order: 1.0
elements: [B, O]
length: 1.25
ref: Based on max No in CCBDB
- bond_order: 1.0
elements: [B, H]
length: 1.232
ref: Based on max BH in CCBDB
- bond_order: 1.0
elements: [B, N]
length: 1.6
ref: Based on CCCBDB