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xmclove

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The authors should analyze the S1-S0density plots coupled with the HOMO-LUMO transitions. In this context, I suggest the authors to further analyze the vertical excitations instead of only the HOMO¡úLUMO gaps.
ÇëÎʸ÷λ×öÀíÂÛ¼ÆËãµÄ£¬  analyze the S1-S0density plots£¬Ò»°ã³öʲôÊý¾ÝºÍͼ£¬ÄÜ˵Ã÷ʲôÎÊÌ⣬Çë´Í½Ì£¡
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beefly

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2Â¥2017-03-17 17:34:09
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xmclove

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2Â¥: Originally posted by beefly at 2017-03-17 17:34:09
multiwfn ԾǨÃܶÈ
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analyze the S1-S0density plots coupled with the HOMO-LUMO transitions.Õâ¸öÄÜ˵µÄ¾ßÌåЩô£¬±¾ÈËÊÇ×öÓлúºÏ³ÉµÄ£¬¶ÔÕâ¸öʵÔÚÊDz»Ã÷°×£¿
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3Â¥2017-03-17 17:36:44
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4Â¥2017-03-18 06:27:52
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wenbin2012

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5Â¥2017-03-18 11:29:32
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Â¥Ö÷£¬Äú¿ÉÒÔ²ÎÕÕÒ»ÏÂÕâÆªÎÄÏס£Synthesis, Structure, and Halo-, Photo-, and Thermochromism Properties of 5-Azotriazolyl Salicylic Acid and Its CdII Complex£¬Chempluschem£¬2013£¬78£¨6£©£¬ 598-604
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