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Enflurane T 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=1.0897909
B2=1.38490111
B3=1.3624444
B4=1.53360787
B5=1.08884426
B6=1.75494266
B7=1.34911958
B8=1.34399436
B9=1.34614027
B10=1.33309756
B11=1.34000284
A1=112.93993798
A2=116.89941268
A3=107.19682928
A4=109.28618987
A5=110.8699211
A6=108.53503764
A7=110.96949641
A8=111.04948607
A9=106.89773081
A10=109.12219439
D1=-21.01513667
D2=-178.05865913
D3=58.96987715
D4=178.43210248
D5=-60.51698598
D6=60.31434234
D7=-58.18691043
D8=-142.43986403
D9=101.19600226 |
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