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God¡®s in his heaven£¬all's right with the world¡£
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songyunlong

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Leliel

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ÒýÓûØÌû:
2Â¥: Originally posted by songyunlong at 2013-01-15 00:05:29
û×ö¹ýÕâÖÖÑо¿¡£Ö±¾õ£¬Ó¦¸ÃÊÇÓýâÀëµÄ´ø¸ºµçºÉµÄôÈËá¸ùÐÎʽ¼õÈ¥ÖÐÐÔÐÎʽµÄôÈËá·Ö×ӵõ½µÄÓæ¤G,²Å¿ÉÄÜÓëpkaÓÐijÖÖÏà¹ØÐÔ.

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God¡®s in his heaven£¬all's right with the world¡£
3Â¥2013-01-15 14:09:47
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songyunlong

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dumbgirl

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xjyuefan

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scrf=(cpcm,solvent=water)
6Â¥2013-01-16 09:48:26
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Leliel

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5Â¥: Originally posted by dumbgirl at 2013-01-15 22:01:13
ÄãµÄsolvent¶¼µÈÓÚwaterÁË£¬ÎªÊ²Ã´»¹ÒªÔÚreadÄØ£¿Ö±½Óscrf=(pcm,solvent=water)²»¾ÍÐÐÁËÂð

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God¡®s in his heaven£¬all's right with the world¡£
7Â¥2013-01-17 23:58:22
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yongleli

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This method is very poor. Nothing about the solvation model.
Please take a look at the program Jaguar in Schrodinger. There is a superior method to calculate pKa shift.
8Â¥2013-01-18 03:37:08
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Leliel

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
6Â¥: Originally posted by xjyuefan at 2013-01-16 09:48:26
scrf=(cpcm,solvent=water)

ÄãºÃ£¬ÎÒÖ»ÊÇÒ»¸ö±¾¿ÆÉú£¬¶ÔÁ¿»¯»¹²»ÊǺÜÁ˽⣬ÎÒ°´ÕÕÄã˵µÄÑ¡ÔñÁËcpcmµÄÈܼÁ»¯Ä£ÐÍ£¬¾ÍÔÚÎÒÔ­ÓеÄÊäÈëÎļþ½«PCM¸Ä³ÉÁËcpcm£¬µ«ÊÇg03Êdzö´íµÄ£¬²»ÖªµÀÄܲ»ÄܸæËßÎÒ׼ȷµÄÊäÈë·½Ê½ÄØ...лл£¡
God¡®s in his heaven£¬all's right with the world¡£
9Â¥2013-01-19 18:22:23
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xjyuefan

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

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# hf/3-21g scrf=(cpcm,solvent=water) geom=connectivity
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