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dreamyeyeľ³æ (ÖøÃûдÊÖ)
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ÃüÁîÐÐÈçÏ£º #p bp86/gen opt=tight freq=noraman scf(tight) SCRF=(PCM,Solvent=C6H6,r ead) Êä³ö½á¹û²¢Ã»ÓÐ Variational PCM results ======================= Total free energy in solution: with all non electrostatic terms (a.u.) = -399.114839 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -13.47 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 18.95 Dispersion energy (kcal/mol) = -12.91 Repulsion energy (kcal/mol) = 1.17 Total non electrostatic (kcal/mol) = 7.22 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 N1 14.71 -0.106 -3.05 2.51 -1.52 2 C4 27.03 -0.023 -0.32 3.28 -2.30 3 C7 24.01 -0.039 -0.52 3.47 -2.07 4 O10 19.37 0.053 -6.10 2.53 -1.82 5 C12 12.00 -0.109 -0.90 1.91 -1.10 6 O13 18.00 0.100 -0.52 2.61 -1.56 7 O14 15.46 0.084 -0.48 2.65 -1.38 Added spheres: 24.76 0.019 -1.57 0.00 0.00 -------------------------------------------------------------------- Õⲿ·ÖÄÚÈÝ£¬ÇëÎʸ÷λ´óÏÀ£¬ÈçºÎ²ÅÄÜÈÃÕⲿ·ÖÄÚÈݳöÏÖÄØ£¿ P.S.ÓõÄÊÇGaussian09 [ Last edited by dreamyeye on 2012-6-23 at 10:56 ] |
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dreamyeye
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3Â¥2012-06-28 20:54:34
qj1989630
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4Â¥2012-07-11 15:49:38
dreamyeye
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5Â¥2012-07-11 20:04:00
wangth0921
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dreamyeye: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ллÀ²£¡ 2012-07-12 10:13:28
dreamyeye: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ллÀ²£¡ 2012-07-12 10:13:28
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ÈܼÁ»¯GibbsÄÜ= -13.47 + 7.22 = -6.25 kcal/mol. ¸ù¾ÝGaussian 09µÄ˵Ã÷Ê飬G09²ÉÓÃÁËÒ»¸ö¸üÓÐЧµÄSMDÄ£ÐÍ£¬¼ÓÈëDoVacuumºÍExternlIterationºóÊä³öÓëG03ÏàËÆ£º SCRF(Solvent=Water,PCM,SMD,DoVacuum,ExternalIteration) |
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qj1989630
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7Â¥2012-07-13 11:52:31
wangth0921
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8Â¥2012-07-13 15:15:13













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