Compound

Number of icocyanatemoiety

G (a.u.)

ΔG (kJ/mol)

885-0

0

−2890.46141

0

885-1

1

−2890.46812

−17.61448

885-1’

1

−2890.45247

23.47197

885-2

2

−2890.48973

−74.35679