| 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 | |