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±¾ÈËÏëÓÃSMDÄ£ÐͼÆËãÈܼÁ»¯Ð§Ó¦£¬ÊäÈëÎļþ¼Ó¹Ø¼ü´Ê # B3LYP/genecp SCF=Tight SCRF=(SMD,read,Solvent=dichloromethane),ÕâÑùÓÐÎÊÌâÂ𣿠¼ÆËãÕý³£½áÊø£¬Ò»°ãÈ¡ÄĸöֵĨ£¿ SCF Done: E(RB3LYP) = -622.415964409 A.U. after 18 cycles Convg = 0.6516D-08 -V/T = 2.1925 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.18 (included in total energy above) ÉÏÃæµÄÊý¾ÝÊÇ´ÓÊä³öÎļþÖи´ÖƵġ£ |
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ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ
- QCÇ¿Ìû: 17
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2Â¥2012-09-22 17:05:57
lishijunzong
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3Â¥2012-09-22 18:42:50
wenxianliu
½ð³æ (СÓÐÃûÆø)
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4Â¥2012-09-23 16:42:02
wenxianliu
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
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5Â¥2012-09-23 16:49:50
wenxianliu
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
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- ³æºÅ: 1127140
- ×¢²á: 2010-10-20
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
PCM¼ÆËã½á¹ûÄãÈ¡µÄÄǸöֵĨ SCF Done: E(RB+HF-LYP) = -622.394062642 A.U. after 12 cycles Convg = 0.2766D-08 -V/T = 2.1925 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= Total free energy in solution: with all non electrostatic terms (a.u.) = -622.387108 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -4.65 (Polarized solute)-Solvent (kcal/mol) = -6.21 Solute polarization (kcal/mol) = 0.85 Total electrostatic (kcal/mol) = -5.36 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 26.60 Dispersion energy (kcal/mol) = -25.36 Repulsion energy (kcal/mol) = 3.13 Total non electrostatic (kcal/mol) = 4.36 DeltaG (solv) (kcal/mol) = -1.00 -------------------------------------------------------------------- Dipole moment (Debye): in vacuo : X= -0.3732 Y= -5.8156 Z= 5.0735 Tot= 7.7266 in solution : X= -0.6303 Y= -7.2138 Z= 5.9762 Tot= 9.3889 -------------------------------------------------------------------- |
6Â¥2012-09-23 16:54:31
lishijunzong
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
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- ×¢²á: 2010-10-13
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7Â¥2012-09-23 18:34:39
sobereva
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ
- QCÇ¿Ìû: 17
- Ó¦Öú: 226 (´óѧÉú)
- ¹ó±ö: 5.4
- ½ð±Ò: 2180.5
- ºì»¨: 217
- Ìû×Ó: 1241
- ÔÚÏß: 366.8Сʱ
- ³æºÅ: 281271
- ×¢²á: 2006-09-23
- רҵ: ÓîÖæÑ§
8Â¥2012-09-23 21:50:26
wenxianliu
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 938.5
- É¢½ð: 25
- ºì»¨: 3
- Ìû×Ó: 179
- ÔÚÏß: 41.5Сʱ
- ³æºÅ: 1127140
- ×¢²á: 2010-10-20
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
9Â¥2012-09-24 10:24:58

10Â¥2016-12-22 16:58:36













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