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zhaoyxcas

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Â¥: Originally posted by abbott at 2012-01-10 15:10:46:
From Google Translator:
"All calculations in the mechanism of the transition states are verified through the IRC"

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5Â¥2012-02-10 11:05:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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abbott

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From Google Translator:
"All calculations in the mechanism of the transition states are verified through the IRC"

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

Chemistry[]==[]Chem[]is[]try!!!
2Â¥2012-01-10 15:10:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ó곿Ìïľ

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhaoyxcas(½ð±Ò+4): ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ ºÇºÇ...ºÜºÃ£¬¸ÐлÈÈÐÄÈË 2012-02-10 11:03:00
Intrinsic reaction coordinates (IRC) were calculated for all the transition states in the mechanism calculations to confirm that the saddle point connected the correct reactant and product on the potential energy surface.
[url=http://ip.WoTuLa.com][img]http://i.WoTuLa.com/note.png?name=Ó곿Ìïľ&say=²»ÒªÌ«ÐÁ¿àŶ¡£[/img][/url]
3Â¥2012-01-10 16:47:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ludeng8710

гæ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhaoyxcas(½ð±Ò+3): ¡ï¡ï¡ïºÜÓаïÖú ºÇºÇ...ллºÃÐÄÈ˰ïæ£¡ 2012-02-10 11:03:37
In some cases, the intrinsic reaction coordinate (IRC) were traced to verify the energy profiles connecting the transition structure to the two desired minima of the proposed mechanism.
4Â¥2012-01-11 09:47:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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