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Êä³öÎļþµÄ½á¹ûÈçÏ Variational C-PCM results ========================= Total free energy in solution: with all non electrostatic terms (a.u.) = -1450.195003 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -22.13 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.47 Dispersion energy (kcal/mol) = -20.73 Repulsion energy (kcal/mol) = 1.85 Total non electrostatic (kcal/mol) = 7.60 |
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Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
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lei0736(½ð±Ò+4,VIP+0):лл 5-6 08:39
quppy(½ð±Ò+2,VIP+0):°ïæ¼ÌÐø¿´¿´ÎÒÓöµ½µÄÎÊÌ⣬лл 5-6 13:12
quppy(½ð±Ò+1,VIP+0):»¹ÊÇûÈ˻ش𣬸øÄã°É 5-18 21:50
lei0736(½ð±Ò+4,VIP+0):лл 5-6 08:39
quppy(½ð±Ò+2,VIP+0):°ïæ¼ÌÐø¿´¿´ÎÒÓöµ½µÄÎÊÌ⣬лл 5-6 13:12
quppy(½ð±Ò+1,VIP+0):»¹ÊÇûÈ˻ش𣬸øÄã°É 5-18 21:50
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ÓÃDeltaG (solv) DeltaG (solv) =Total electrostatic energy + Total non electrostatic energy Total electrostatic energy = (Polarized solute) energy + Solvent+Solute polarization energy Total non electrostatic energy = Cavitation energy + Dispersion energy + Repulsion energy |
2Â¥2009-05-05 16:23:53
quppy
½ð³æ (ÕýʽдÊÖ)
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Õâ¸ö¹«Ê½ÎÒÍÆ³öÀ´¹ý£¬µ«Õâ¸öÊä³öÎļþÖÐÕÒ²»µ½ Total electrostatic energy = (Polarized solute) energy + Solvent+Solute polarization energy ÕâЩֵ£¬²»ÖªµÀΪɶ£¿ ÎÒÒÔǰ¼ÆËã¹ýµÄ¾ÍÓÐÕâЩֵ Total free energy in solution: with all non electrostatic terms (a.u.) = -534.923370 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -6.95 (Polarized solute)-Solvent (kcal/mol) = -9.35 Solute polarization (kcal/mol) = 1.30 Total electrostatic (kcal/mol) = -8.05 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 7.85 Dispersion energy (kcal/mol) = -6.83 Repulsion energy (kcal/mol) = 0.88 Total non electrostatic (kcal/mol) = 1.90 DeltaG (solv) (kcal/mol) = -6.14 -------------------------------------------------------------------- Õâ´ÎͬÑùµÄ¼ÆËãȴûÓÐ ÊäÈëÎļþÈçÏ opt=maxcycle=120 freq hf/6-311+g(d,p) scrf=(cpcm,solvent=water) geom=connectivity Âé·³ÄúÔÙ°ïæ¿´¿´ÊÇÄĵÄÎÊÌ⣬лл£¡ |
3Â¥2009-05-06 13:11:20














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