Molecular descriptor | 200C | 100C | Radical descriptor | H-lose reaction pair | D-lose reaction pair | |
---|---|---|---|---|---|---|
*note symmetry number= (molecular symmetry number)*(internal rotation symmetry) | C structure | beta/beta0 | beta_100 | # | molecule | molecule |
1 | 1 | 1 | 1 | 1 | 2 | |
1 | 0.268627622 | 0.162417944 | 2 | 7 | 8 | |
1 | 0.071583513 | 0.026379588 | 3 | 9 | 10 | |
2 | 0.97 | 0.920701018 | 4 | 9 | 11 | |
2 | 0.259891315 | 0.149538366 | 5 | 12 | 13 | |
2 | 0.069255474 | 0.024287714 | 6 | 12 | 14 | |
3 | 1 | 1 | 7 | 15 | 16 | |
3 | 0.260756947 | 0.154088096 | 8 | 15 | 17 | |
4 | 1 | 1 | 9 | 18 | 19 | |
4 | 0.261950682 | 0.154970235 | 10 | 18 | 20 | |
4 | 0.253345291 | 0.146594303 | 11 | 18 | 21 | |
5 | 1 | 1 | 12 | 22 | 23 | |
5 | 0.261814782 | 0.154903152 | 13 | 22 | 24 | |
5 | 0.254623284 | 0.147575513 | 14 | 22 | 25 | |
6 | 1 | 1 | 15 | 22 | 26 | |
6 | 0.262342092 | 0.155228212 | 16 | |||
6 | 0.246882599 | 0.140251422 | ||||
7 | 1 | 1 | ||||
7 | 0.261436265 | 0.154760051 | ||||
7 | 0.253647716 | 0.147010738 | ||||
7 | 0.253972507 | 0.147621863 | ||||
8 | 1 | 1 | ||||
8 | 0.261926344 | 0.154901036 | ||||
8 | 0.247670359 | 0.140887476 | ||||
8 | 0.254375759 | 0.147321832 | ||||
8 | 0.261210647 | 0.154410308 | ||||