|
2
|
0.778
|
0.734
|
0.738
|
−0.208
|
49.16
|
log K = 1.596 (±0.885) + 3.809 (±0.582)
|
(19)
|
| | | | | | |
TS[1]_MX_B_AB_nCi_2_SS12_T_KA_a-h − 0.118 (±0.011)
| |
| | | | | | |
KH[1]_MX_F_AB_nCi_2_MP2_T_KA_h
| |
|
3
|
0.863
|
0.826
|
0.820
|
−0.259
|
57.14
|
log K = −32.132 (±3.841) − 75.624 (±9.789)
|
(20)
|
| | | | | | |
TS[1]_RA_F_AB_nCi_2_MP2_T_KA_h + 135.484 (±13.179
| |
| | | | | | |
TS[4]_PN_Q_AB_nCi_2_MP0_T_KA_h + 1782.101 (±257.835)
| |
| | | | | | |
KH[2]_PN_B_AB_nCi_2_SS8_T_KA_v-h
| |
|
4
|
0.915
|
0.887
|
0.879
|
−0.324
|
70.59
|
log K = −66.472 (±6.939) − 0.223 ± 0.021)
|
(21)
|
| | | | | | |
AC[2]_MX_B_AB_nCi_2_SS7_T_KA_r-h + 0.407 (±0.089)
| |
| | | | | | |
TS[5]_HM_B_AB_nCi_2_SS8_T_KA_v-h + 131.848 (±10.928)
| |
| | | | | | |
TS[4]_PN_Q_AB_nCi_2_MP0_T_KA_h + 3323.451 (±355.509)
| |
| | | | | | |
KH[2]_PN_B_AB_nCi_2_SS8_T_KA_v-h
| |
|
5
|
0.932
|
0.902
|
0.890
|
−0.376
|
68.53
|
log K = −70.522 (±6.342) − 0.246 (±0.020)
|
(22)
|
| | | | | | |
AC[2]_MX_B_AB_nCi_2_SS7_T_KA_r-h + 0.422 (±0.081)
| |
| | | | | | |
TS[5]_HM_B_AB_nCi_2_SS8_T_KA_v-h + 144.507 (±9.991)
| |
| | | | | | |
TS[4]_PN_Q_AB_nCi_2_MP0_T_KA_h + 4616.536 (±15.439)
| |
| | | | | | |
GV[2]_MX_Q_AB_nCi_2_MP3_X_KA_h + 3536.215 (±324.863)
| |
| | | | | | |
KH[2]_PN_B_AB_nCi_2_SS8_T_KA_v-h
| |
|
6
|
0.942 (0.960)a
|
0.914 (0.937)a
|
0.898 (0.925)a
|
−0.414 (−0.465)a
|
65.26 (91.74)a
|
log K = −81.005 (±6.216) − 0.233 (±0.020)
|
(23)
|
| | | | | | |
AC[2]_MX_B_AB_nCi_2_SS7_T_KA_r-h − 39,144.250 (±4.757)
| |
| | | | | | |
AC[2]_MN_B_AB_nCi_2_MP2_A_KA_c-h + 0.572 (±17.485)
| |
| | | | | | |
TS[5]_HM_B_AB_nCi_2_SS8_T_KA_v-h + 120.683 (±1.681)
| |
| | | | | | |
TS[4]_PN_Q_AB_nCi_2_MP0_T_KA_h + 0.804 (±0.354)
| |
| | | | | | |
TS[6]_HM_Q_AB_nCi_2_SS0_A_KA_h + 3979.089 (±310.376)
| |
| | | | | | |
KH[2]_PN_B_AB_nCi_2_SS8_T_KA_v-h
| |
