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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=1.08978373
B2=1.38477708
B3=1.3596615
B4=1.53300771
B5=1.08886462
B6=1.75436664
B7=1.34956866
B8=1.34938771
B9=1.34405598
B10=1.3399445
B11=1.33322865
A1=112.93657526
A2=116.89797965
A3=108.58031729
A4=109.30318125
A5=111.39122704
A6=107.93635099
A7=111.07782263
A8=111.47702288
A9=109.18972516
A10=106.81851321
D1=21.79969056
D2=176.61681807
D3=-56.9173677
D4=62.85174368
D5=-176.11885166
D6=57.68111484
D7=-60.50015184
D8=-100.45175087
D9=143.18704601 |
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