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The distance between the nitrogen atom of the nitronium ion and the attacked carbon atom was chosen as the reaction coordinate (RC). Points of the reaction profile were obtained by freezing the reaction coordinate and optimizing the rest of the internal coordinates simultaneously.
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2Â¥: Originally posted by paramecium86 at 2017-03-31 01:29:29
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18235149572: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2017-04-01 15:36:15
¼ÈȻ˵ÁË'by freezing the reaction coordinate, and rest of the internal coordinates' Ò²¾ÍÊÇ˵Ӧ¸ÃʹÓÃÁË opt=modredundant ×öÁËÈáÐÔɨÃè¡£ ֮ǰÓÖ˵ÓõªÔ­×Ó¾àÀë×÷Ϊreaction coordinate Ò²¾ÍÊÇËµÑØ×Å N-N ×÷ΪÈáÐÔɨÃè¡£±ÈÈç˵

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