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ChemiAndy

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+3 2012-12-19 16:05:38
%chk=test.chk
# opt freq PM6

Heavy water D2O

0 1
O 0.0 0.0 0.0
H(iso=2) 0.5 0.8 0.0
H(iso=2) 0.5 -0.8 0.0

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2012-12-19 12:40:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jlsdyac

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ÒýÓûØÌû:
2Â¥: Originally posted by ChemiAndy at 2012-12-19 12:40:13
%chk=test.chk
# opt freq PM6

Heavy water D2O

0 1
O 0.0 0.0 0.0
H(iso=2) 0.5 0.8 0.0
H(iso=2) 0.5 -0.8 0.0

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