F-(MeOH)
B3LYP/6-311++g**
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------
1 8 0.858979 0.002375 0.000000
2 1 0.000000 0.638681 0.000000
3 9 -1.136159 1.372521 0.000000
4 6 0.413780 -1.312891 0.000000
5 1 1.275265 -2.002441 0.000000
6 1 -0.202169 -1.565294 0.885940
7 1 -0.202169 -1.565294 -0.885940
E: -215.7024051
G: -215.679527
F-(EtOH)
B3LYP/6-311++g**
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------
1 8 0.000000 0.699961 0.000000
2 1 -1.081262 0.657794 0.000000
3 9 -2.398898 0.538982 0.000000
4 6 0.495282 -0.595133 0.000000
5 1 0.151144 -1.171815 0.882835
6 1 0.151144 -1.171815 -0.882835
7 6 2.026422 -0.581184 0.000000
8 1 2.439237 -1.599306 0.000000
9 1 2.399800 -0.053742 -0.884467
10 1 2.399800 -0.053742 0.884467
E: -255.0335953
G: -254.985202
t-butyl bromide
B3LYP/6-311+g**
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------
1 6 0.000000 0.000000 -0.859716
2 6 0.000000 1.460437 -1.298541
3 1 -0.885701 1.985953 -0.937741
4 1 0.885701 1.985953 -0.937741
5 1 0.000000 1.502087 -2.394320
6 6 -1.264775 -0.730218 -1.298541
7 1 -1.300845 -0.751043 -2.394320
8 1 -1.277035 -1.760016 -0.937741
9 1 -2.162736 -0.225937 -0.937741
10 6 1.264775 -0.730218 -1.298541
11 1 2.162736 -0.225937 -0.937741
12 1 1.277035 -1.760016 -0.937741
13 1 1.300845 -0.751043 -2.394320
14 35 0.000000 0.000000 1.181184
E: -2732.0557601
G: -2731.964128
F-(MeOH) + tbuBr Transition State
B3LYP/6-311++g**
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------
1 6 0.547462 0.390082 0.174240
2 6 -0.275682 -0.545111 -0.489346
3 1 -1.449510 -0.027621 -0.234050
4 1 -0.314865 -1.541446 -0.052800
5 1 -0.209543 -0.555190 -1.575672
6 6 0.739598 1.741972 -0.458393
7 1 0.917174 1.657553 -1.530250
8 1 1.566219 2.285592 -0.003319
9 1 -0.190470 2.307756 -0.305427
10 6 0.589853 0.357286 1.678370
11 1 1.422147 0.939952 2.070404
12 1 0.664916 -0.664044 2.050966
13 1 -0.354002 0.789694 2.039958
14 9 -2.591817 0.452003 0.008184
15 1 -4.150517 0.241210 -0.520585
16 8 -5.099393 0.051296 -0.715236
17 6 -5.599229 -0.730294 0.342479
18 1 -5.566602 -0.202956 1.308494
19 1 -6.645415 -0.971071 0.123714
20 1 -5.050726 -1.677030 0.462468
21 35 3.070591 -0.409840 -0.161993
G: -2947.648129
E: -2947.7702528
F-(EtOH) + tbuBr Transition State
B3LYP/6-311++g**
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------
1 6 0.957428 0.198104 0.190788
2 6 0.305944 -0.964802 -0.270108
3 1 -0.937004 -0.631663 -0.018288
4 1 0.470748 -1.869735 0.311583
5 1 0.329708 -1.133863 -1.345001
6 6 0.864890 1.444815 -0.646987
7 1 1.017646 1.225104 -1.703380
8 1 1.588399 2.195518 -0.332870
9 1 -0.149820 1.848491 -0.519985
10 6 1.069159 0.409997 1.676306
11 1 1.792424 1.187113 1.918467
12 1 1.351803 -0.509643 2.188109
13 1 0.077222 0.716523 2.037902
14 9 -2.136595 -0.324271 0.208941
15 1 -3.684440 -0.961079 0.287178
16 8 -4.642295 -1.191672 0.240262
17 6 -5.261964 -0.233778 -0.590983
18 1 -4.769206 -0.192459 -1.575041
19 1 -6.289977 -0.578034 -0.758440
20 35 3.583725 -0.157850 -0.203318
21 6 -5.274771 1.167572 0.022430
22 1 -4.250017 1.505187 0.196415
23 1 -5.772591 1.883683 -0.643470
24 1 -5.801658 1.159967 0.981717
E: -2987.1003224
G: -2986.950789
(CH3)2CCH2
B3LYP/6-31+g**
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.008219 0.000000 0.035560
2 6 0 -0.001433 0.000000 1.375065
3 1 0 0.920112 0.000000 1.950811
4 1 0 -0.931131 0.000000 1.939322
5 6 0 -1.279317 0.000000 -0.772699
6 1 0 -1.079658 0.000000 -1.848764
7 1 0 -1.888999 -0.883006 -0.550103
8 1 0 -1.888999 0.883006 -0.550103
9 6 0 1.292794 0.000000 -0.755225
10 1 0 1.347819 -0.880089 -1.410167
11 1 0 1.347819 0.880089 -1.410167
12 1 0 2.172796 0.000000 -0.105530
E: -157.2421048
G: -157.161523