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sunyang1988(½ð±Ò+2): лл½»Á÷ 2011-07-21 00:12:06
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# opt freq b3lyp gen pseudo=read

LCu+PhBr-Int1b

0 1
C                 -0.23600464    0.27450909   -0.03044804
C                 -0.32558064    0.15029709    1.39221396
C                  0.88393936    0.18650709    2.18115996
C                  2.13158336    0.34531609    1.49890396
C                  2.18943336    0.40217209    0.12594296
C                  0.99504636    0.36000609   -0.64071704
Cu                 0.07727336   -1.60377191    2.07817896
H                 -1.14531864    0.28184409   -0.62207704
H                  1.04882236    0.42060509   -1.72427904
H                  3.14593436    0.51451409   -0.37624204
H                  3.03792236    0.43566709    2.09159096
H                  0.84087336    0.46338109    3.23144996
Br                -1.95781447    0.72627471    2.19977974
O                 -0.16040084   -3.47651694    2.17003225
H                  0.49828850   -3.85472403    2.75713339

H O C Br 0
6-31+g**
****
Cu 0
LanL2DZ
****

Cu 0
LanL2DZ


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