-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMethyl-L-Mandelate.xyz
24 lines (24 loc) · 1.54 KB
/
Methyl-L-Mandelate.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
22
energy: -36.558757257198 gnorm: 0.000700051976 xtb: 6.4.1 (8725663466f2cbe4bcfeb424dbeae13262b6703d)
O -0.78370223849446 2.24944021786438 -0.63561858740192
O -1.89045539252608 -1.10205198171729 -0.32582171489849
O -2.20717231426843 0.69502186629982 0.99193708649855
C -0.65444544440279 0.87021980731623 -0.81550257344051
C 0.70045856185688 0.32165215100576 -0.39067932724863
C 1.51008595876901 1.04002874803818 0.47593248504688
C 1.11680630808432 -0.92153869844557 -0.84890980278360
C -1.68222373916834 0.15055924659827 0.05260450441719
C 2.72974819511466 0.52208936564516 0.87651868378012
C 2.33376059044867 -1.43798776676974 -0.44291122296363
C 3.14235633485516 -0.71773721692331 0.42124951590352
C -2.76905164015702 -1.88901062799467 0.47417074136339
H -0.83117302984116 0.63645111132382 -1.87149886517894
H 1.19015816543352 2.01144790012591 0.82065049979347
H 0.48376473162561 -1.48239832391102 -1.52061468543539
H 3.35701394787141 1.08944051027562 1.54801063826009
H 2.65356704728411 -2.40450851664928 -0.80377629416302
H 4.09280325421399 -1.12231849050299 0.73633394812364
H -1.23778324891740 2.38577018000993 0.21165023327914
H -3.25440470421641 -2.59611444427384 -0.19462378256149
H -2.19046395355605 -2.42228078694295 1.23037039744767
H -3.50538820300926 -1.24945348667244 0.96336682976197