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CCCc1ccccc1C(=O)c1ccccc1

Predicted BDE: 110.1 kcal/mol

Similar DFT-Calculated Bonds

CC(=O)c1cccc(C)c1

BDE(DFT): 110.2 kcal/mol
Distance: 0.07

COCSc1ccccc1

BDE(DFT): 112.9 kcal/mol
Distance: 0.08

CC(C)Sc1ccccc1

BDE(DFT): 109.5 kcal/mol
Distance: 0.10

CSc1ccc(CO)cc1

BDE(DFT): 109.8 kcal/mol
Distance: 0.11

CSc1ccc(O)cc1

BDE(DFT): 109.7 kcal/mol
Distance: 0.11

Cc1ccc(N(C)N)nn1

BDE(DFT): 110.1 kcal/mol
Distance: 0.12