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daiyang金蟲 (小有名氣)
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[求助]
如何用高斯計(jì)算化合物的旋光度,以下是我的輸入文獻(xiàn),望大蝦們指正 已有1人參與
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%nprocshared=4 %mem=1GB %chk=nei.chk # opt freq b3lyp/6-31g(d,p) scrf=(iefpcm,solvent=methanol) Title Card Required 0 1 C -3.04858136 1.23148314 -0.50559165 C -2.09971796 0.13708420 0.01662101 C -2.67420884 -1.20495104 0.51115647 C -4.90247539 -0.52098564 -0.41586973 C -4.26178604 0.60739157 -1.23519153 H -3.37043697 1.80939027 0.33543886 H -2.02850021 -1.92462304 0.96944958 H -4.97513100 1.38206739 -1.42470763 C -0.69039210 0.56716056 0.46432063 H -0.13041112 -0.29611750 0.75770143 C -3.99965289 -1.46419785 0.39473038 H -4.41791140 -2.32872578 0.86648379 O -6.14912419 -0.69169821 -0.43303176 O -2.57418814 0.41097911 1.33751451 H -3.51751360 0.23820059 1.38092706 H -3.93580414 0.18001586 -2.16038654 H -2.54291221 1.86341840 -1.20548918 H -0.76907865 1.23974129 1.29277919 C 0.02622962 1.27169848 -0.70258966 O -0.64098278 1.91160990 -1.55635283 O 1.44985997 1.19874019 -0.81596379 C 1.90980611 -0.03524120 -0.25861338 H 1.63108996 -0.08642288 0.77318008 H 1.46744386 -0.85279708 -0.78853603 C 3.44294650 -0.11381166 -0.38070860 H 3.88530875 0.70374423 0.14921404 H 3.78710200 -1.03714039 0.03632982 H 3.72166265 -0.06262998 -1.41250206 ---link1--- %nprocshared=4 %mem=1GB %chk=nei.chk # polar=optrot CPHF=RdFreq b3lyp/6-31g(d,p) scrf=(iefpcm,solvent=methanol) Title Card Required 0 1 |
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金蟲 (小有名氣)

木蟲 (著名寫手)
金蟲 (小有名氣)

金蟲 (小有名氣)

木蟲 (著名寫手)
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