| Compound | Number of icocyanatemoiety | G (a.u.) | ΔG (kJ/mol) | |
| 1035-0 | 0 | −3389.72979 | 0 | |
| 1035-1 | 1 | −3389.73289 | −8.14955 | |
| 1035-2 | 2 | −3389.75728 | −72.17499 | |
| 1035-3 | 3 | −3389.78551 | −146.29023 | |