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Enflurane G+ PBE1PBE/6-311+G(3d,3p) opt structure
C
H,1,B1
O,1,B2,2,A1
C,3,B3,1,A2,2,D1,0
C,4,B4,3,A3,1,D2,0
H,5,B5,4,A4,3,D3,0
Cl,5,B6,4,A5,3,D4,0
F,5,B7,4,A6,3,D5,0
F,4,B8,3,A7,1,D6,0
F,4,B9,3,A8,1,D7,0
F,1,B10,3,A9,4,D8,0
F,1,B11,3,A10,4,D9,0
Variables:
B1=1.08993189
B2=1.38519525
B3=1.35325659
B4=1.53182844
B5=1.08925672
B6=1.75375715
B7=1.34924088
B8=1.34708384
B9=1.35427402
B10=1.33888942
B11=1.33303681
A1=112.95558057
A2=116.97659314
A3=110.64097367
A4=108.45417932
A5=111.51159415
A6=108.66659613
A7=111.95234787
A8=110.93575673
A9=109.1090908
A10=106.89151325
D1=20.14557609
D2=178.96622371
D3=-179.83257712
D4=-60.65770322
D5=61.19656776
D6=56.65745087
D7=-61.35006262
D8=-102.06238357
D9=141.4986572 |
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