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# B3PW91/6-311+G(df,pd) prop scf=tight
T2t-N-Methyl ethylenediamine
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
N,1,B4,2,A3,4,D2,0
H,5,B5,1,A4,2,D3,0
C,5,B6,1,A5,2,D4,0
H,7,B7,5,A6,1,D5,0
H,7,B8,5,A7,1,D6,0
C,7,B9,5,A8,1,D7,0
H,10,B10,7,A9,5,D8,0
H,10,B11,7,A10,5,D9,0
N,10,B12,7,A11,5,D10,0
H,13,B13,10,A12,7,D11,0
H,13,B14,10,A13,7,D12,0
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MP2/6-311++G(d,p) |
MP2/6-311+G(3df,3pd) |
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B1=1.0928841
B2=1.10252533
B3=1.09364025
B4=1.46082008
B5=1.01733312
B6=1.46242345
B7=1.10416134
B8=1.0955686
B9=1.52132081
B10=1.0950388
B11=1.10395701
B12=1.46230793
B13=1.01614526
B14=1.01497218
A1=108.62408085
A2=108.07164347
A3=109.57227238
A4=108.94694428
A5=112.33676346
A6=112.52948746
A7=107.71428085
A8=110.02623985
A9=109.11333177
A10=108.42398705
A11=109.09798588
A12=108.30255889
A13=110.91256171
D1=-117.03880828
D2=-118.55131444
D3=-55.64854477
D4=-175.5334377
D5=63.7463689
D6=-55.11197971
D7=-173.24447478
D8=-176.41094946
D9=-59.82850206
D10=64.68061391
D11=-53.68312788
D12=-171.80958265
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B1=1.08781008
B2=1.09759587
B3=1.08891004
B4=1.45592742
B5=1.01391725
B6=1.4577091
B7=1.09934871
B8=1.09145991
B9=1.51584505
B10=1.09015857
B11=1.09895316
B12=1.45841013
B13=1.01352843
B14=1.0116654
A1=108.61337063
A2=108.04007244
A3=109.7489604
A4=109.00083307
A5=112.1519374
A6=112.43072961
A7=107.70204334
A8=109.98677642
A9=109.22316433
A10=108.49934587
A11=109.06725488
A12=108.43759741
A13=111.16690063
D1=-116.82783612
D2=-118.67813286
D3=-55.34523531
D4=-175.44932289
D5=62.17956907
D6=-56.5255933
D7=-174.8436746
D8=-176.29917642
D9=-59.69802951
D10=64.71910686
D11=-53.69591103
D12=-171.69109294
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-----------------------------------------------
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# B3PW91/6-311+G(df,pd) prop scf=tight
T1-N-Methyl ethylenediamine
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
N,1,B4,2,A3,4,D2,0
H,5,B5,1,A4,2,D3,0
C,5,B6,1,A5,2,D4,0
H,7,B7,5,A6,1,D5,0
H,7,B8,5,A7,1,D6,0
C,7,B9,5,A8,1,D7,0
H,10,B10,7,A9,5,D8,0
H,10,B11,7,A10,5,D9,0
N,10,B12,7,A11,5,D10,0
H,13,B13,10,A12,7,D11,0
H,13,B14,10,A13,7,D12,0
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MP2/6-311++G(d,p) |
MP2/6-311+G(3df,3pd) |
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B1=1.0929868
B2=1.09476605
B3=1.10383734
B4=1.4571917
B5=1.01663907
B6=1.45372983
B7=1.09701023
B8=1.10882794
B9=1.52214882
B10=1.09983008
B11=1.09384197
B12=1.46965007
B13=1.01619348
B14=1.01477935
A1=107.93323085
A2=108.59038319
A3=109.62944606
A4=110.17199311
A5=112.49479709
A6=108.97644622
A7=112.35662863
A8=110.00233741
A9=109.27813769
A10=108.34978776
A11=109.29983243
A12=109.93648412
A13=110.74832646
D1=-116.65776511
D2=-124.46112016
D3=57.51763515
D4=176.94024035
D5=69.29558124
D6=-49.1271026
D7=-170.53338912
D8=-172.03867629
D9=-54.34747954
D10=63.13450654
D11=75.02072776
D12=-167.14230911
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B1=1.08785674
B2=1.08991084
B3=1.09872557
B4=1.45258947
B5=1.01366415
B6=1.44978751
B7=1.09230674
B8=1.10415848
B9=1.51656027
B10=1.09465035
B11=1.08933388
B12=1.46525965
B13=1.01322343
B14=1.01165952
A1=107.88499352
A2=108.55398441
A3=109.75826078
A4=110.15823506
A5=112.327327
A6=108.99340467
A7=112.22834564
A8=110.06498257
A9=109.37832549
A10=108.51541947
A11=109.22898685
A12=110.10918964
A13=110.95230839
D1=-116.46103749
D2=-124.44386564
D3=56.5909526
D4=176.07616475
D5=69.05802927
D6=-49.20099188
D7=-170.60223641
D8=-172.24351723
D9=-54.47853771
D10=62.94229807
D11=74.04479758
D12=-168.1771501
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MED_zm.html |
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Last modified: 9 March 2014 |
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