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2-Cl-Naphthalene B3P86/6-31G(d,p) opt str
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,6,D6,0
C,3,B9,2,A8,1,D7,0
C,4,B10,3,A9,2,D8,0
H,5,B11,4,A10,3,D9,0
H,6,B12,5,A11,4,D10,0
C,11,B13,4,A12,3,D11,0
C,10,B14,3,A13,2,D12,0
H,11,B15,4,A14,3,D13,0
H,15,B16,10,A15,3,D14,0
Cl,14,B17,11,A16,4,D15,0
Variables:
B1=1.37357018
B2=1.41598339
B3=1.42837662
B4=1.41705182
B5=1.37341885
B6=2.16246044
B7=1.0855138
B8=1.08659866
B9=1.41660942
B10=1.41636472
B11=1.08644418
B12=1.08562276
B13=1.3715395
B14=1.3721648
B15=1.08490107
B16=1.08397539
B17=1.74491909
A1=120.74862392
A2=118.9920601
A3=118.92389255
A4=120.66317144
A5=96.18964403
A6=120.10763535
A7=120.50254263
A8=122.276715
A9=119.27929337
A10=118.82933696
A11=119.97834421
A12=119.81399114
A13=121.27556273
A14=119.77581165
A15=121.25064828
A16=119.86838822
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=0.
D12=180.
D13=180.
D14=180.
D15=180. |
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2-Cl-Naphthalene B3P86/6-31G(3d,3p) opt str
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,6,D6,0
C,3,B9,2,A8,1,D7,0
C,4,B10,3,A9,2,D8,0
H,5,B11,4,A10,3,D9,0
H,6,B12,5,A11,4,D10,0
C,11,B13,4,A12,3,D11,0
C,10,B14,3,A13,2,D12,0
H,11,B15,4,A14,3,D13,0
H,15,B16,10,A15,3,D14,0
Cl,14,B17,11,A16,4,D15,0
Variables:
B1=1.37143321
B2=1.41439983
B3=1.42606363
B4=1.41549992
B5=1.37128383
B6=2.16075253
B7=1.08470887
B8=1.08577039
B9=1.41520017
B10=1.41485335
B11=1.0856119
B12=1.08482884
B13=1.36947124
B14=1.36990381
B15=1.08403414
B16=1.08312675
B17=1.73648628
A1=120.74973015
A2=118.9891386
A3=118.92283472
A4=120.65966726
A5=96.16432703
A6=120.10653538
A7=120.47309909
A8=122.24643801
A9=119.26680177
A10=118.8618311
A11=119.97708619
A12=119.79246405
A13=121.24236267
A14=119.86619184
A15=121.31459202
A16=119.87035472
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=0.
D12=180.
D13=180.
D14=180.
D15=180. |
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2ClNaphthalene_zm.html |
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Last modified: 15 March 2009 |
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