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syn CH2=CH(SeD) MP2/aug-cc-pVTZ opt
C
C,1,B1
Se,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,4,D3,0
H,3,B6,2,A5,1,D4,0
Variables:
B1=1.33517768
B2=1.88524479
B3=1.08079499
B4=1.08140194
B5=1.08284801
B6=1.45310617
A1=126.9765997
A2=119.97729214
A3=122.09817966
A4=120.6740241
A5=94.61331608
D1=180.
D2=0.
D3=0.
D4=0. |
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gauche CH2=CH(SeD) MP2/aug-cc-pVTZ opt
C
C,1,B1
Se,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,4,D3,0
H,3,B6,2,A5,1,D4,0
Variables:
B1=1.33474364
B2=1.89198626
B3=1.08096324
B4=1.08146819
B5=1.08154793
B6=1.45188981
A1=122.23201595
A2=120.23743705
A3=121.74598116
A4=121.36850145
A5=94.77760652
D1=174.99135916
D2=-4.58635009
D3=-0.62520045
D4=151.37093979 |
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CH2CHSeD_zm.html |
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Last modified: 14 Aug 2009 |
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