²é¿´: 1434  |  »Ø¸´: 7

haixia689

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] molpro »ù̬µÄµ¥µã¼ÆËãÈ´µÃµ½¼¤·¢Ì¬

Çë½Ì¸÷λ¸ßÊÖ£º

×î½ü×öÁ˸ömolproµÄËÄÖØÌ¬¼ÆË㣬ÎÒÓÃWB97XDÓÅ»¯µÄ½á¹¹£¬ÓÃMolpro×öCCSD(T)
µ¥µã¼ÆË㣬·¢ÏÖÊÇÔÚHFÄDz½¾ÍÊÇÆä¼¤·¢Ì¬ÁË£¬ÇëÎÊ ÎÒÔõôµÃµ½»ù̬HF²¨º¯ÊýÄØ£¿
Ìý˵ÊÇ¿ÉÒÔµ÷µ½»ù̬µÄ£¬²»ÖªÔõô×ö£¬°ÝÇóÖ¸µã¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

luqing6879

ľ³æ (ÖøÃûдÊÖ)

ÎÒÖ»ÊÇºÃÆæÄãÔõô¿´³öµÄÔÚ¡°HFÄDz½¾ÍÊÇÆä¼¤·¢Ì¬¡±¡£°ÑÊäÈëÊä³öÎļþÌùһϰɡ£
cishan.goodweb.cn/´ÈÉÆµã»÷£¬µãµÎ°ïÖú¡£
2Â¥2013-05-30 04:31:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haixia689

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by luqing6879 at 2013-05-30 04:31:08
ÎÒÖ»ÊÇºÃÆæÄãÔõô¿´³öµÄÔÚ¡°HFÄDz½¾ÍÊÇÆä¼¤·¢Ì¬¡±¡£°ÑÊäÈëÊä³öÎļþÌùһϰɡ£

ÎÒÖ»ÊÇ´ÓÄÜÁ¿ÉÏ¿´µÄ ÎÒÊǼÆËãdoublet ºÍ quartetµÄ²î WB97XD²îÊÇ~3 kcal/molÁË£¬µ«ÊÇmolpro HFµÄ²î¾ÍÓÐ~60 kcal/mol£¬so~~~~
±ðÈË˵ÊǼ¤·¢Ì¬
3Â¥2013-05-30 11:42:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haixia689

½ð³æ (СÓÐÃûÆø)

up  ÇóÖ¸µã¡«
4Â¥2013-05-30 20:51:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kris4691

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
haixia689: ½ð±Ò+2 2013-06-02 12:19:04
gmy1990: ½ð±Ò+2 2013-06-02 22:07:28
Äãͬһ¸ö·Ö×ÓµÄ×ÔÐý¶àÖØ¶È¶¼±äÁ˿϶¨ÊǼ¤·¢Ì¬°¡¡£
ÄÄÓÐͬʱ¶þÖØËÄÖØ¶¼ÊÇ»ù̬µÄ£¬¸ÅÄî´íÁË¡£
5Â¥2013-05-31 18:14:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haixia689

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by kris4691 at 2013-05-31 18:14:29
Äãͬһ¸ö·Ö×ÓµÄ×ÔÐý¶àÖØ¶È¶¼±äÁ˿϶¨ÊǼ¤·¢Ì¬°¡¡£
ÄÄÓÐͬʱ¶þÖØËÄÖØ¶¼ÊÇ»ù̬µÄ£¬¸ÅÄî´íÁË¡£

¶àл¸üÕý Çë½Ì ÎÒmolpro½á¹û²î±ðÄÇô´ó Ôõô½â¾ö
ps ÎÒÊǼÆËãûÓдíÎó ÎÒ¼ì²éÁ˼¸±é ¶øÇÒÒ²ÖØÐÂËãÁ˼¸´Î ¶¼ÊDzî±ð~60kcal/mol

¼±Ðè½â¾ö¸ÃÎÊÌâ
6Â¥2013-06-02 12:22:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kris4691

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
6Â¥: Originally posted by haixia689 at 2013-06-02 12:22:06
¶àл¸üÕý Çë½Ì ÎÒmolpro½á¹û²î±ðÄÇô´ó Ôõô½â¾ö
ps ÎÒÊǼÆËãûÓдíÎó ÎÒ¼ì²éÁ˼¸±é ¶øÇÒÒ²ÖØÐÂËãÁ˼¸´Î ¶¼ÊDzî±ð~60kcal/mol

¼±Ðè½â¾ö¸ÃÎÊÌâ...

ͬһ¸ö·Ö×Ó£¬ÓÃCCSDºÍDFTÁ½ÖÖ·½·¨Ë㣬µÃµ½ÄÜÁ¿¿Ï¶¨²»Ò»Ñù£¬¶øÇÒË­Ëã³öÀ´ÄÜÁ¿¸üµÍ£¬Ò²²»Ò»¶¨µÄ£¬ÕâÊÇ·½·¨ÉϵÄÎó²î¡£ËùÒÔÒ»°ãÔÚÑо¿Ê±£¬ÒªÍ³Ò»·½·¨ºÍ»ù×飬±ÈÈç¼ÆËãA·Ö×ӵĻù̬ºÍ¼¤·¢Ì¬£¬¶¼±ØÐëÓÃͬһÖÖ·½·¨ºÍ»ù×鼯Ë㣬´Ëʱ±È½ÏÄÜÁ¿²ÅÓÐÒâÒå¡£
7Â¥2013-06-02 15:21:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haixia689

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by kris4691 at 2013-06-02 15:21:08
ͬһ¸ö·Ö×Ó£¬ÓÃCCSDºÍDFTÁ½ÖÖ·½·¨Ë㣬µÃµ½ÄÜÁ¿¿Ï¶¨²»Ò»Ñù£¬¶øÇÒË­Ëã³öÀ´ÄÜÁ¿¸üµÍ£¬Ò²²»Ò»¶¨µÄ£¬ÕâÊÇ·½·¨ÉϵÄÎó²î¡£ËùÒÔÒ»°ãÔÚÑо¿Ê±£¬ÒªÍ³Ò»·½·¨ºÍ»ù×飬±ÈÈç¼ÆËãA·Ö×ӵĻù̬ºÍ¼¤·¢Ì¬£¬¶¼±ØÐëÓÃͬһÖÖ·½·¨ºÍ»ù×鼯 ...

ÎҵĽá¹û ÊÇͬһ·½·¨ »ú×鼯ËãÁ½¸ö̬µÄÄÜÁ¿²î
8Â¥2013-06-15 11:20:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ haixia689 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-28 17:09 by winsaint
[»ù½ðÉêÇë] 2026ÄêÒ¶ÆóËï»ù½ð +3 bud_bud 2026-08-27 6/300 2026-08-28 11:53 by bud_bud
[»ù½ðÉêÇë] »ù½ðϵͳʲôÄÚÈÝҲûÓÐ 30+4 winsaint 2026-08-27 9/450 2026-08-28 11:06 by maolC
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] ÃæÉϺÏ×÷µ¥Î»¸ÇÕ +5 ssyjh 2026-08-27 5/250 2026-08-27 20:50 by gdfollow
[»ù½ðÉêÇë] Ϊʲô ¹ú¼Ê(µØÇø)ºÏ×÷Óë½»Á÷ÏîÄ¿ ûÓзŰñ£¿ 10+3 majunge000 2026-08-26 11/550 2026-08-27 08:42 by ±±¾©À³Òð±à¼­
[»ù½ðÉêÇë] ÎÒ²»Àí½â£¡ +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +7 process2012 2026-08-23 10/500 2026-08-26 19:23 by hmhminy
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +10 ¶­°Ëǧ 2026-08-26 10/500 2026-08-26 16:30 by Equinoxhua
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +9 Ñ׻ƹóëÐ 2026-08-22 10/500 2026-08-26 15:40 by semaglutide
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] Ϊʲô¹ú×ÔÈ»²»ÄÜÖ±½Ó¹«²¼ +4 bjdxyxy 2026-08-26 4/200 2026-08-26 13:12 by qingmu1201
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +19 angus9576 2026-08-25 23/1150 2026-08-26 10:03 by zp519
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û