forked from idilismail/KineticPredictorModel
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathaldol_reacs.xyz
65 lines (65 loc) · 2.77 KB
/
aldol_reacs.xyz
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
11
Energy: -1.4547941
C -2.63254 3.35993 0.00000
C -3.61559 4.26070 -0.00000
H -2.86299 2.29965 0.00000
H -1.58734 3.65005 0.00000
H -4.66967 4.01037 -0.00000
O -3.41960 5.61144 -0.00000
H -2.46088 5.78607 0.00000
C 1.91595 3.47447 -0.00000
H 1.36293 2.52196 -0.00000
H 3.01436 3.38570 -0.00000
O 1.34274 4.55767 0.00000
11
Energy: -1.4547941
C -2.63254 3.35993 0.00000
C -3.61559 4.26070 -0.00000
H -2.86299 2.29965 0.00000
H -1.58734 3.65005 0.00000
H -4.66967 4.01037 -0.00000
O -3.41960 5.61144 -0.00000
H -2.46088 5.78607 0.00000
C 1.91595 3.47447 -0.00000
H 1.36293 2.52196 -0.00000
H 3.01436 3.38570 -0.00000
O 1.34274 4.55767 0.00000
11
Energy: 1.5585062
C -3.02405 1.23264 -0.00000
C -1.79144 1.74120 0.00000
H -3.90738 1.86030 -0.00000
H -3.17193 0.15746 -0.00000
H -0.88521 1.14586 0.00000
O -1.51214 3.07713 0.00000
H -2.34828 3.57094 0.00000
C 2.34092 4.83908 -0.00000
H 1.60719 5.66213 0.00000
H 3.39861 5.14773 -0.00000
O 2.01175 3.66190 -0.00000
11
Energy: -0.0858658
C -1.81569 2.51599 -0.00000
C -2.52690 1.39044 -0.00000
C 3.34288 1.08723 -0.00000
H -2.25209 3.50648 -0.00000
H -3.61039 1.40845 0.00000
H -2.02987 0.42605 -0.00000
O -0.45138 2.49346 -0.00000
H -0.11971 3.41015 -0.00000
O 3.18829 2.30317 0.00000
H 2.49553 0.38287 0.00000
H 4.34335 0.62500 -0.00000
11
Energy: -0.3905596
C -3.62101 2.31446 -0.00000
C -3.03854 3.51398 -0.00000
O -1.68690 3.70553 -0.00000
H -4.70292 2.23013 0.00000
H -3.04924 1.39216 -0.00000
H -3.57868 4.45297 0.00000
H -1.26762 2.82834 -0.00000
C 1.05911 0.52210 0.00000
H 0.81768 1.59651 0.00000
H 2.13355 0.27818 0.00000
O 0.18581 -0.33524 0.00000