±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2880  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

conan3020

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] TS·½·¨¼ÆËã¹ý¶É̬³öÏÖµÄÎÊÌâ

ÓÃTS¼ÆËãD-A·´Ó¦¹ý¶É̬ºó£¬ÓÃIRCɨÃèreverse ºÍforwardʱ£¬reverseÿ´ÎËã¶¼ÒÔ2070³ö´í£¬Ö»µÃµ½3¸ö״̬£¬forwardÿ´Î¶¼ÄܼÆËãºÃ£¬Äܵõ½11¸ö״̬¡£Õâ˵Ã÷ÎҵĹý¶É̬ËãµÃ²»¶Ôô£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

´ß»¯Óë·Ö×ÓÄ£Äâ computational chemistry £¨gaussian£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

conan3020

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by zhangmt at 2011-06-09 08:22:06:
ÓÖ¼û2070´íÎ󣬰¦¡£¡£ÊµÔÚÊDz»ÖªËµÊ²Ã´ºÃ¡£

°¦£¬ºÃ´õ˵ÏÂô
5Â¥2011-06-09 16:20:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

liyuanhe211

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

conan3020(½ð±Ò+1): 2011-06-09 08:50:59
conan3020(½ð±Ò+1): 2011-06-18 11:58:50
conan3020(½ð±Ò+1): 2011-06-23 09:02:34
²»Êǵģ¬ÕâÖ»ÊÇIRCËã²»ÏÂÈ¥¶øÒÑ£¬Èç¹û˵¹ý¶É̬²»¶Ô£¬ÊÇIRCËã³öÀ´µÄ½á¹¹²»ÊÇÄãµÄ·´Ó¦ÎïºÍ²úÎï¡£ÄãÓ¦µ±ÓÃStepsize£¨²½³¤£¬Ä¬ÈÏÊÇ10£¬ÓеÄʱºò¸Ä´óÁËÄÜÐУ¬ÓеÄʱºò¸ÄСÁËÄÜÐУ©µÈÑ¡Ïî¸ü¸ÄÒ»ÏÂIRCµÄϸ½Ú¡£
2Â¥2011-06-08 23:53:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

ÓÖ¼û2070´íÎ󣬰¦¡£¡£ÊµÔÚÊDz»ÖªËµÊ²Ã´ºÃ¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
3Â¥2011-06-09 08:22:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÍõÖÐѧ

ľ³æ (ÕýʽдÊÖ)

º£±ßʰ±´µÄÍçͯ

ÄãÓ¦¸Ã˵³ö£¬¾¿¾¹¼ÆËãÔÚÊä³öÎļþ½áβÌáʾµÄ´íÎó£¬ÕâÑù´ó¼Ò²ÅÄܰïÄãÕï¶Ï¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

¾ýµ±ÈçÀ¼£¬ÓĹȳ¤·ç£¬Äþ¾²Ö¾Ô¶
4Â¥2011-06-09 08:29:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö ²ÄÁÏ 304 +12 ºÉ°üµ°hyj 2026-03-26 12/600 2026-03-27 14:46 by laoshidan
[¿¼ÑÐ] 08¿ªÍ·275Çóµ÷¼Á +4 À­Ë­²»ÖØÒª 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸9£¬³õÊԳɼ¨£º338£¬ËÄÁù¼¶Òѹý£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á£¡ +3 Zuhui0306 2026-03-25 3/150 2026-03-27 14:09 by shangxh
[¿¼ÑÐ] һ־Ը̫ԭÀí¹¤°²È«¹¤³Ì300·Ö£¬Çóµ÷¼Á +4 0857Çóµ÷¼Á. 2026-03-24 4/200 2026-03-27 14:03 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] 0856£¬²ÄÁÏÓ뻯¹¤321·ÖÇóµ÷¼Á +4 ´ó²öС×Ó 2026-03-27 4/200 2026-03-27 13:07 by yhmsz
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ²ÄÁÏÓ뻯¹¤ 264·Ö¸÷¿Æ¹ýAÇø¹ú¼ÒÏß +10 ¹þ¹þ157349 2026-03-21 10/500 2026-03-27 13:06 by zzll406
[¿¼ÑÐ] 322Çóµ÷¼Á +3 ¾É… 2026-03-24 3/150 2026-03-27 11:42 by sanrepian
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +5 .m.. 2026-03-25 5/250 2026-03-27 11:08 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-27 3/150 2026-03-27 10:17 by guoweigw
[¿¼ÑÐ] 317Çóµ÷¼Á +7 µ°»ÆÏÌÈâôÕ 2026-03-26 7/350 2026-03-27 02:29 by fmesaito
[¿¼ÑÐ] 329Çóµ÷¼Á +5 1() 2026-03-22 5/250 2026-03-26 20:40 by fmesaito
[¿¼ÑÐ] 279 ·Ö Çóµ÷¼Á +3 ˯¸öºÃ¾õ_16 2026-03-24 3/150 2026-03-26 15:43 by zzll406
[¿¼ÑÐ] ×Ü·Ö293Çóµ÷¼Á +6 ¼ÓÒ»Ò»¾Å 2026-03-25 8/400 2026-03-26 13:30 by yujianx
[¿¼ÑÐ] »·¾³×¨Ë¶324·ÖÇóµ÷¼ÁÍÆ¼ö +5 ÐùСÄþ¡ª¡ª 2026-03-26 5/250 2026-03-26 12:05 by i_cooler
[¿¼ÑÐ] 291 Çóµ÷¼Á +7 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 8/400 2026-03-26 11:25 by AlenQIN.
[¿¼ÑÐ] 309Çóµ÷¼Á +4 gajsj 2026-03-25 5/250 2026-03-26 00:27 by Dyhoer
[¿¼ÑÐ] BÇø¿¼Ñе÷¼Á +4 yqdszhdap£­ 2026-03-22 5/250 2026-03-25 08:51 by baoball
[¿¼ÑÐ] Ò»Ö¾Ô¸±±»¯315 Çóµ÷¼Á +3 akrrain 2026-03-24 3/150 2026-03-24 19:35 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] »¯¹¤×¨Ë¶Çóµ÷¼Á +3 questionÍì·ç 2026-03-24 3/150 2026-03-24 18:48 by jhhcooi
[ÂÛÎÄͶ¸å] ¼±·¢ºËÐÄÆÚ¿¯ÂÛÎÄ +3 ÏÍ´ïÎʽò 2026-03-23 5/250 2026-03-23 17:13 by ÃÃ×Ó²»ºÃÈÇ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û