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wenxianliu: ½ð±Ò+5, ·Ç³£¸Ðл 2012-09-25 10:40:12
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6Â¥2012-09-24 22:29:11
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2Â¥: Originally posted by lishijunzong at 2012-09-24 16:25:41
scrf=smd

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)
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3Â¥2012-09-24 16:28:17
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wenxianliu

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
6Â¥: Originally posted by chesterliu at 2012-09-24 22:29:11
scrf(iefpcm,solvent=1,4-dioxane,smd,externalIteration,doVacuum)

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