²é¿´: 835  |  »Ø¸´: 1

hunter2010

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ³¬·Ö×ÓÌåϵ¼ÆËã

±¾ÈËÑо¿³¬·Ö×ÓÌåϵÈõÏ໥×÷ÓüÆË㣬ÏÖÔÚÓм¸¸öÎÊÌâÒª×ÉѯÏ´ó¼Ò£¬Íû´ó¼ÒÔÚ¿Õ¼äʱ¼ä°ïÎÒ½â´ðÏ£¬Ð»Ð»¡£
µÚÒ»£ºÎÒ±¾È˼¸ºÎÓÅ»¯µÄʱºò£¬¾ÍÊǰÑ2¸ö·Ö×Ó¸ù¾ÝÖ÷¿ÍÌå¹ØÏµ´î½¨ÁËÄ£ÐÍ£¬½øÐм¸ºÎÓÅ»¯ÊÕÁ²ÁË£¬ÆµÂʼÆËãºóÎÞÐ鯵£¬ÓÐÄÚÕñ¶¯¡£ºóÈ»Óø÷ÖÖ·½·¨¼ÆË㣬ָ¶¨opt=tight,int=tight,freq=hinderedrotor,ÈÔ¾ÉÌáʾWarning 40 free degree significant error Ö®À࣬ºóÈ»²éѯƵÂÊУÕýÒò×Ó£¬·¢ÏÖûÓÐÎÒÓõĻù×éµÄУÕýÒò×Ó£¬¾ÍÑ¡Á˸ö0.950.¼¸ºÎÓÅ»¯ÆµÂʶ¼ÊÇʹÓÃDFT¡ªD¾ÍÐÐÓÅ»¯£¬²»ÖªµÀÓÅ»¯Òª²»Òªcounterpoise,ÎÒ¿´ÓÐЩÎļþ¼¸ºÎÓÅ»¯ÓÃÁË£¬ÓÐЩûÓС£
µÚ¶þ£¬Ä£ÐʹµÄʱºò£¬·¢ÏÖÎÒ×Ô¼º´î½¨µÄºÍÎÄÏײ»Ò»Ñù£¬ÓÐЩÎļþÒ²ÊǺÍÎÒÒ»Ñù£¬¸ù¾Ý»¯Ñ§ÐÔÖÊ£¬·ÅÁ½¸ö·Ö×Ó½øÈ¥£¬½øÐм¸ºÎÓÅ»¯¡£µ«»¹ÓÐЩÎÄÏ×дµÄÊÇÀûÓÃchem3DÈí¼þ×齨³¬·Ö×Ó¹¹ÐÍ£¬±ÈÈçÓÃchem3D×齨NTO, H20³¬·Ö×ÓÌåÏµÊÆÄÜÃæÉϵĸ÷ÖÖ¿ÉÄܹ¹ÐÍ¡£ÎÒ²»Çå³þÔõôÓÃchem3D×齨³¬·Ö×ÓÌåÏµÊÆÄÜÃæÉϵĸ÷ÖÖ¿ÉÄܹ¹ÐÍ£¿£¿¹¹ÐÍËÑË÷£¿£¿
µÚÈý£º[img]¡£ÇëÎÊÕâÖÖͼµÄ·Ö×Ó¼äÇâ¼üºÍÇâ¼ü¼ü³¤»­µÄ£¬ÓÃʲôÈí¼þ

dimer
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

С²Å

ÎÒÓÅ»¯¾ßÓÐÈõ×÷ÓõÄÌåϵ£¬´ÓÀ´²»È¥Ð´Ê²Ã´ opt=tight  
Ö±½Ó  b97d/**8  opt  

ÕâÑùÓÐÈõ×÷ÓõÄÌåϵ£¬³õʼģÐͺÜÖØÒª£¬¾ø¶ÔÒªÏÈÔÚchem3d³õ²½ÓÅ»¯°¡£¬¸ù¾ÝÄãµÄ¾­ÑéÑ¡ÔñÈçºÎµÄ×÷Ó÷½Ê½£¬clusterÄ£ÐÍÈçºÎÎȶ¨µÈ£¬Õâ¸ö¾­ÑéÐèÒªºÜ¶àµÄ¼ÆËã¾­ÀúÒÔ¼°ÎÄÏ×ÔĶÁÁ¿¡£
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
2Â¥2012-04-25 16:39:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hunter2010 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 291 Çóµ÷¼Á +5 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 6/300 2026-03-25 22:28 by 544594351
[¿¼ÑÐ] ÇóbÇøÔºÐ£µ÷¼Á +4 ÖÜ56 2026-03-24 5/250 2026-03-25 17:12 by yishunmin
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ £¬070300»¯Ñ§Ñ§Ë¶£¬×Ü·Ö287£¬Ë«·ÇÒ»±¾£¬Çóµ÷¼Á¡£ +4 ³¿»èÏßÓëÐǺ£ 2026-03-20 4/200 2026-03-25 10:16 by allen-yin
[¿¼ÑÐ] ÉϺ£µçÁ¦´óѧ²ÄÁÏ·À»¤ÓëвÄÁÏÖØµãʵÑéÊÒÕÐÊÕµ÷¼ÁÑо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§¡¢µç»¯Ñ§£¬»·¾³£© +4 ÎÒ°®Ñ§µç³Ø 2026-03-23 4/200 2026-03-25 00:59 by 1027_324
[¿¼ÑÐ] ʳƷר˶ һ־Ը˫һÁ÷ 328 +3 xiaom99 2026-03-21 4/200 2026-03-24 21:20 by lailaisimei
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] »¯¹¤×¨Ë¶Çóµ÷¼Á +3 questionÍì·ç 2026-03-24 3/150 2026-03-24 18:48 by jhhcooi
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +9 Ô·¶¹¶¹ 2026-03-20 9/450 2026-03-24 17:15 by licg0208
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[¿¼ÑÐ] 307Çóµ÷¼Á +3 ÓàÒâÇä 2026-03-21 6/300 2026-03-24 15:03 by ÓàÒâÇä
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸Î人Àí¹¤´óѧ²ÄÁϹ¤³Ì£¨085601£© +5 WW.' 2026-03-23 7/350 2026-03-24 14:50 by sprinining
[¿¼ÑÐ] 335Çóµ÷¼Á +4 yuyuÓî 2026-03-23 5/250 2026-03-23 23:49 by Txy@872106
[¿¼ÑÐ] 276Çóµ÷¼Á +3 YNRYG 2026-03-21 4/200 2026-03-23 08:31 by ×íÔÚ·çÀï
[¿¼ÑÐ] 317Çóµ÷¼Á +12 Éê×ÓÉêÉê 2026-03-19 18/900 2026-03-22 22:23 by luoyongfeng
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 324Çóµ÷¼Á +6 luckyѽѽѽѼ 2026-03-20 6/300 2026-03-22 16:01 by ColorlessPI
[¿¼ÑÐ] 311Çóµ÷¼Á +3 26ÑÐ0 2026-03-20 3/150 2026-03-22 14:46 by ColorlessPI
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ÄÝÄÝninicgb 2026-03-21 4/200 2026-03-21 18:39 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤²ÄÁϹ¤³Ìר˶µ÷¼Á +9 Doleres 2026-03-19 9/450 2026-03-20 22:36 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁÏÇóµ÷¼Á£¬×Ü·Ö315£¨Ó¢Ò»£© +5 sbdksD 2026-03-19 5/250 2026-03-20 22:10 by luoyongfeng
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û