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Captain-Jack

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# b3lyp-td(singlet,root=2)/6-311++g(d,2p) Force(EnOnly) Test scrf=(pcm,solvent=acetonitrile)

3-OPD

0 1
N                 -1.16167000   -1.13379100    0.00000000
C                 -1.12257400    0.20356100    0.00000000
N                  0.00000000    1.04896200    0.00000000
C                  1.25010700    0.30531700    0.00000000
C                  1.23521200   -1.05167500    0.00000000
C                 -0.01273500   -1.74897400    0.00000000
O                 -0.13514300    2.26224700    0.00000000
H                 -2.02556300    0.65801300    0.00000000
H                  2.16353700    0.88185300    0.00000000
H                  2.15648100   -1.61953300    0.00000000
H                 -0.05911400   -2.82848100    0.00000000

36.64

--Link1--
# b3lyp/6-311++g(d,2p)   Freq(HPModes) Test   scrf=(pcm,solvent=acetonitrile)

3-OPD

0 1                                                
N                 -1.16167000   -1.13379100    0.00000000
C                 -1.12257400    0.20356100    0.00000000
N                  0.00000000    1.04896200    0.00000000
C                  1.25010700    0.30531700    0.00000000
C                  1.23521200   -1.05167500    0.00000000
C                 -0.01273500   -1.74897400    0.00000000
O                 -0.13514300    2.26224700    0.00000000
H                 -2.02556300    0.65801300    0.00000000
H                  2.16353700    0.88185300    0.00000000
H                  2.15648100   -1.61953300    0.00000000
H                 -0.05911400   -2.82848100    0.00000000

36.64
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Captain-Jack

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2Â¥: Originally posted by lishijunzong at 2012-11-05 10:08:53
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xuzhubing

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3Â¥: Originally posted by Captain-Jack at 2012-11-06 08:15:01
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lishijunzong

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3Â¥: Originally posted by Captain-Jack at 2012-11-06 08:15:01
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5Â¥2012-11-06 14:32:14
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Captain-Jack

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Captain-Jack

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4Â¥: Originally posted by xuzhubing at 2012-11-06 10:54:23
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7Â¥2012-11-08 09:23:32
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Captain-Jack: ½ð±Ò+3, ллָµã£¬ÎÒ»ØÈ¥ÔÙ¿´¿´¡£ 2012-11-09 18:36:45
gmy1990: ½ð±Ò+1 2012-11-09 19:26:59
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6Â¥: Originally posted by Captain-Jack at 2012-11-08 09:22:09
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xuzhubing

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7Â¥: Originally posted by Captain-Jack at 2012-11-08 09:23:32
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10Â¥2012-11-09 11:42:25
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