±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2419  |  »Ø¸´: 1

mshuai

Í­³æ (ÕýʽдÊÖ)

[½»Á÷] ͨ¹ýÃܶȷºº¯ÀíÂÛ£¨DFT£©¼ÆËã³öÀ´µÄRelative energyÓ붯Á¦Ñ§ÉϵĻÄÜÓÐÊ²Ã´Çø±ðÄØ£¿

RT:
¸ø´ó¼Ò×ÉѯÏ£¬Í¨¹ýÃܶȷºº¯ÀíÂÛ£¨DFT£©¼ÆËã³öÀ´µÄRelative energyÓ붯Á¦Ñ§ÉϵĻÄÜÓÐÊ²Ã´Çø±ðÄØ£¿¶þÕßÊÇÒ»¸öÒâ˼ô£¿»òÕßÓÐʲô¹ØÁªÄØ£¿Çó´óÉñ²»ÁߴͽÌ~
»Ø¸´´ËÂ¥
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

arsc

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
mshuai: ½ð±Ò+5, ÄúºÃ£¬·½±ãÁô¸öqq ÏêϸÇë½ÌÏÂÂ𣿠2014-10-14 12:53:08
Activation energy = (Energy of TS + ZPE of TS) - (sum of energies of reactants + sum of the zero-point energies of reactants)
2Â¥2014-10-14 10:48:27
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ mshuai µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 284Çóµ÷¼Á +10 junqihahaha 2026-03-26 11/550 2026-03-27 01:15 by yhmsz
[¿¼ÑÐ] 305Çóµ÷¼Á +4 ÍÛ¬¿¨¿â 2026-03-26 4/200 2026-03-26 20:58 by sanrepian
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +5 ÐdzÁuu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[¿¼ÑÐ] 291Çóµ÷¼Á +9 hhhhxn.. 2026-03-23 9/450 2026-03-26 18:59 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 085602 289·ÖÇóµ÷¼Á +8 WWWÎ÷Î÷¸¥Ë¹ 2026-03-24 8/400 2026-03-26 16:33 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 347Çóµ÷¼Á +4 L when 2026-03-25 4/200 2026-03-25 13:37 by cocolv
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +3 iwinso 2026-03-23 3/150 2026-03-25 11:29 by greychen00
[¿¼ÑÐ] ʳƷר˶ һ־Ը˫һÁ÷ 328 +3 xiaom99 2026-03-21 4/200 2026-03-24 21:20 by lailaisimei
[¿¼ÑÐ] ²ÄÁÏר˶ÕÒµ÷¼Á +5 ¹þ¹þ¹þºðºðºð¹þ 2026-03-23 5/250 2026-03-24 19:07 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 277·ÖÇóµ÷¼Á£¬¿çµ÷²ÄÁÏ +3 ¿¼Ñе÷¼Álxh 2026-03-24 3/150 2026-03-24 13:52 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ/ũҵרҵ£¬07/08¿ªÍ·¾ù¿É£¬¹ýÏß¾ÍÐÐ +3 ºÇßíŶ»í 2026-03-23 4/200 2026-03-23 22:30 by Íô£¡£¿£¡
[¿¼ÑÐ] 384Çóµ÷¼Á +3 ×Óϵ²© 2026-03-22 6/300 2026-03-23 21:45 by ×Óϵ²©
[ÂÛÎÄͶ¸å] ¼±·¢ºËÐÄÆÚ¿¯ÂÛÎÄ +3 ÏÍ´ïÎʽò 2026-03-23 5/250 2026-03-23 17:13 by ÃÃ×Ó²»ºÃÈÇ
[¿¼ÑÐ] ÇóÀÏʦÊÕÎÒ +3 zzh16938784 2026-03-23 3/150 2026-03-23 12:56 by ztnimte
[¿¼ÑÐ] 275Çóµ÷¼Á +6 shansx 2026-03-22 8/400 2026-03-22 15:27 by barlinike
[¿¼ÑÐ] Çóµ÷¼ÁԺУÐÅÏ¢ +6 CX 330 2026-03-21 6/300 2026-03-22 15:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] Çóµ÷¼Á +5 Zhangbod 2026-03-21 7/350 2026-03-22 13:13 by Zhangbod
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÀí¹¤085701»·¾³302Çóµ÷¼ÁԺУ +3 ¿ûè÷ÎÀ¶Ó 2026-03-20 3/150 2026-03-20 19:28 by zhukairuo
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û