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Urethane IIa, MP2/6-311+G(3df,3pd) optimized structure
O
C,1,B1
C,2,B2,1,A1
C,1,B3,2,A2,3,D1,0
O,4,B4,1,A3,2,D2,0
N,4,B5,1,A4,2,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,2,B11,1,A10,4,D9,0
H,2,B12,1,A11,4,D10,0
Variables:
B1=1.43780923
B2=1.51184533
B3=1.35112798
B4=1.21118731
B5=1.36424552
B6=1.0033963
B7=1.00354629
B8=1.08927866
B9=1.08683899
B10=1.08805956
B11=1.0873988
B12=1.08656852
A1=111.10611202
A2=114.71521509
A3=125.01125039
A4=109.8293944
A5=116.195252
A6=118.51305788
A7=109.7046113
A8=110.30649102
A9=110.50532025
A10=108.86363879
A11=104.25974075
D1=82.05244387
D2=1.31729222
D3=179.41458756
D4=166.7350492
D5=16.09034796
D6=176.60420015
D7=-63.9609086
D8=57.04314214
D9=-40.78570592
D10=-157.70261041
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-----------------------------------------------------------------------
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Urethane IIb, MP2/6-311+G(3df,3pd) optimized structure
O
C,1,B1
C,2,B2,1,A1
C,1,B3,2,A2,3,D1,0
O,4,B4,1,A3,2,D2,0
N,4,B5,1,A4,2,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,2,B11,1,A10,4,D9,0
H,2,B12,1,A11,4,D10,0
Variables:
B1=1.43794374
B2=1.51178305
B3=1.35107631
B4=1.21116229
B5=1.36471898
B6=1.00362423
B7=1.00377471
B8=1.08931922
B9=1.08793981
B10=1.08683899
B11=1.08654295
B12=1.08744783
A1=111.04538473
A2=114.68579502
A3=125.01667587
A4=109.84013489
A5=116.01351271
A6=118.31270215
A7=109.67700365
A8=110.50434348
A9=110.31465118
A10=104.254529
A11=108.88459741
D1=-81.29188745
D2=-3.19515675
D3=175.28233911
D4=165.72800023
D5=16.28434709
D6=-176.68282309
D7=-57.08632795
D8=63.88368696
D9=158.47640294
D10=41.54400181
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urethane_II_zm.html |
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Last modified: 16 Feb 2012
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