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ddwy

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ddwy

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ddwy

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13Â¥: Originally posted by ǹÏÂÓλê at 2014-07-28 08:37:31
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16Â¥: Originally posted by ddwy at 2014-07-28 09:55:32
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   scf=(direct, tight) scfcyc=300 nosymm

Na+-2Cl-

-1 1
Na         -0.14820000    0.22090000    0.00000000
Cl          2.60730000    0.54360000   -0.21380000
Cl         -2.82440000   -0.19280000    0.16480000
17Â¥2014-07-28 11:03:04
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ddwy

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13Â¥: Originally posted by ǹÏÂÓλê at 2014-07-28 08:37:31
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18Â¥: Originally posted by ddwy at 2014-07-28 17:20:48
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Na         -0.14820000    0.22090000    0.00000000
Cl          2.60730000    0.54360000   -0.21380000
Cl         -2.82440000   -0.19280000    0.16480000

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ClNaCl-  freq

-1 1
Na                 0.00000000    0.00000000    0.00000000
Cl                 2.49187800    0.00000000    0.00000000
Cl                -2.49187800    0.00000000    0.00000000
20Â¥2014-07-29 08:52:16
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