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[求助]
氢转移的过渡态键老是连起来
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找了N久的过渡态，就是一个很简单的氢转移反应，就是找不到。总是跑着跑着两个原子间的键就连起来了。请问大侠们怎么办啊，卡在这快2个月了 |
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9楼2012-07-09 12:18:52
2楼2012-07-05 16:55:12
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0 2 C 1.04999100 1.33658900 0.36967500 C 1.11087800 2.67522800 0.69653800 C 2.36214300 3.30976200 0.75490300 C 3.49658100 2.55456700 0.43306500 C 3.39135700 1.20379800 0.09974000 C 2.15201300 0.53307800 0.08124000 N 2.01886800 -0.85845700 -0.20917200 C 1.92062100 -1.85148900 0.90182900 C 1.72176700 -1.30850500 -1.48231100 C 1.74375500 -0.28522100 -2.60505500 O 1.45287700 -2.48877500 -1.69452000 C 2.80968100 -1.49249900 2.06847700 C 2.46842500 -1.70483700 3.34373400 C 1.15907700 -2.31495300 3.77719100 C 0.42517100 -2.97402600 2.59947700 C 0.46752600 -2.07583200 1.35666400 I 5.21267300 0.19635600 -0.47546400 C 2.48441000 4.76141200 1.15395300 H 0.20276500 3.23692200 0.89875300 H 4.47113600 3.02970100 0.43745700 H 2.28215800 -2.78193600 0.44794200 H 1.60004200 -0.82167800 -3.54282500 H 2.68844500 0.26369300 -2.63787300 H 0.94067600 0.44712100 -2.47788400 H 3.78919000 -1.08682800 1.83621800 H 3.17476900 -1.43666500 4.12803000 H 0.52680100 -1.53567200 4.23056500 H 1.33868700 -3.04703600 4.57558100 H -0.61290500 -3.19712700 2.87312400 H 0.90111200 -3.93621100 2.36888200 H -0.09735900 -2.51795000 0.53121100 H 0.01513300 -1.10494300 1.58903000 H 3.41568500 5.20164100 0.78686200 H 2.47658500 4.86965500 2.24547000 H 1.65047800 5.35257400 0.76319700 Sn -2.47940382 0.45999345 -0.41782297 C -2.51707682 -0.83085455 -2.16639197 C -1.64916982 -2.09639255 -2.08954797 C -1.66710882 -2.92708155 -3.38227297 C -0.76070382 -4.16063455 -3.29955597 C -3.64161382 -0.30948355 1.25399403 C -3.37090082 -1.76781055 1.65251203 C -4.23269882 -2.24047755 2.83417403 C -3.96830182 -3.69726855 3.22866003 C -3.17929582 2.45135745 -0.94354797 C -3.25032582 3.45688145 0.21522103 C -3.76104782 4.84158245 -0.21350097 C -3.83780982 5.84318745 0.94366103 H -0.62000100 0.68253700 0.12586400 H -2.21134282 -0.20901155 -3.01692297 H -3.56997782 -1.09271355 -2.34030097 H -1.98285982 -2.72970055 -1.25603797 H -0.60892782 -1.83273555 -1.86713197 H -1.34475582 -2.28969655 -4.21744197 H -2.69877682 -3.22920355 -3.61130997 H -0.75616782 -4.71710955 -4.24298497 H -1.09885582 -4.84542755 -2.51291397 H 0.26841618 -3.87061955 -3.06402297 H -4.69607682 -0.18062755 0.97163303 H -3.47028882 0.35817545 2.10662503 H -2.31127382 -1.89492455 1.91228103 H -3.55155082 -2.43146755 0.79578803 H -5.29354782 -2.11430855 2.57817403 H -4.04890782 -1.58538355 3.69661303 H -4.59479482 -4.00373255 4.07273903 H -2.92223382 -3.84562455 3.52081103 H -4.17669082 -4.37808655 2.39547003 H -4.17225482 2.32314345 -1.39688197 H -2.52797382 2.83125045 -1.73965897 H -2.25715882 3.57117345 0.67231803 H -3.90305382 3.07034245 1.01041503 H -4.75326282 4.73122845 -0.67156897 H -3.10577682 5.23672545 -1.00149297 H -4.20405082 6.81821045 0.60607703 H -2.85348382 5.99841845 1.40052303 H -4.51350982 5.48894245 1.73062203 老是跑着跑着氢与锡就连起来了，试了很多次都是这样，是在是没办法了。能帮忙算出来就更感谢了  |
3楼2012-07-05 19:44:07
lishijunzong
铁杆木虫 (正式写手)
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4楼2012-07-05 21:48:10
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