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2-Chloropropene ropt = MP2/aug-cc-pVTZ optimization.
~re is this structure but with CCl (B1), CC (B2), and
C=C (B3) given by the values in Table 3 on the previous page,
Cl
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,3,D2,0
H,4,B5,2,A4,3,D3,0
H,3,B6,2,A5,6,D4,0
H,3,B7,2,A6,6,D5,0
H,3,B8,2,A7,6,D6,0
Variables:
B1=1.74456118
B2=1.49030736
B3=1.33287004
B4=1.07886019
B5=1.08067454
B6=1.0883695
B7=1.08985743
B8=1.08985743
A1=113.8529704
A2=119.70807553
A3=121.68843488
A4=119.09767348
A5=110.07116349
A6=110.323626
A7=110.323626
D1=180.
D2=180.
D3=0.
D4=0.
D5=120.60403962
D6=-120.60403962 |
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