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C#CCC

In DFT Database

Bond Dissociation Energies (from weakest to strongest)

Bond 1

Bond Type: C-C
BDE(ML): 79.6 kcal/mol
BDFE(ML): 66.7 kcal/mol
BDE(DFT): 79.6 kcal/mol
BDFE(DFT): 66.7 kcal/mol
Neighbors

Bond 2

Bond Type: C-H
BDE(ML): 87.6 kcal/mol
BDFE(ML): 78.6 kcal/mol
BDE(DFT): 87.8 kcal/mol
BDFE(DFT): 78.4 kcal/mol
Neighbors

Bond 3

Bond Type: C-H
BDE(ML): 101.3 kcal/mol
BDFE(ML): 92.2 kcal/mol
BDE(DFT): 101.3 kcal/mol
BDFE(DFT): 92.2 kcal/mol
Neighbors

Bond 4

Bond Type: C-C
BDE(ML): 124.4 kcal/mol
BDFE(ML): 114.2 kcal/mol
BDE(DFT): 124.3 kcal/mol
BDFE(DFT): 114.1 kcal/mol
Neighbors

Bond 5

Bond Type: C-H
BDE(ML): 131.5 kcal/mol
BDFE(ML): 123.0 kcal/mol
BDE(DFT): 131.6 kcal/mol
BDFE(DFT): 123.0 kcal/mol
Neighbors