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CF2BrCN MP2/aug-cc-pVTZ optimized structure.
~re bond lengths are given in parentheses.
Br
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
F,2,B5,1,A4,3,D3,0
F,2,B5,1,A4,3,-D3,0
Variables:
B1=1.91602559 (1.9243)
B2=1.46893711 (1.4692)
B3=1.17126292 (1.1564)
B5=1.34087751 (1.3348)
A1=109.99212433
A2=179.86592127
A4=109.57578634
D1=0.
D3=120.87890545 |
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CF2BrCN MP2/6-311+G(3df,3pd) optimized structure.
~re bond lengths are given in parentheses.
Br
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
F,2,B5,1,A4,3,D3,0
F,2,B5,1,A4,3,-D3,0
Variables:
B1=1.92553845 (1.9291)
B2=1.4706729 (1.4710)
B3=1.16983686 (1.1560)
B5=1.33662291 (1.3354)
A1=110.07166165
A2=179.69436188
A4=109.49996216
D1=0.
D3=120.79576608
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CF2BrCN_zm.html |
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Last modified: 14 Nov 2009 |
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