²é¿´: 746  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

6309155

гæ (СÓÐÃûÆø)

[ÇóÖú] ¹ØÓÚÓÅ»¯µÄLUMO-HOMO£¬Í¼Æ¬µÄÎÊÌâ ÒÑÓÐ1È˲ÎÓë

ÏëÇë½ÌÏ£¬»·ºý¾«°üºÏÎïÓÅ»¯ÒԺ󣬲鿴chkÎļþ£¬ËùÓеÄL-HͼºÍµ¥¶ÀµÄ¿ÍÌåL-HͼÏàͬ£¬ÊDz»ÊǾÍÊÇ˵Õâ¸ö¿ÍÌåºÍÖ÷Ìå»·ºý¾«µÄÏ໥×÷ÓÃС£¬¶ÔÓÚÏëͨ¹ý·ÖÎöÁ½ÕßÖ®¼äÏ໥×÷ÓôӶø½øÒ»²½ËµÃ÷»·ºý¾«Æð×÷ÓöøÑÔ£¬ÕâÑùµÄ¿ÎÌâÊDz»ÊǾÍÊDz»¿ÉÑ¡µÄ£¿

»¹ÓÐÏëÇëÎÊÏ£¬¸ß˹3.0ÔÚÔËÐеÄʱºò£¬Èí¼þÆÁÄ»ÓÐÀ¶É«±³¾°±ä³É°×É«ÊÇʲôÎÊÌâ°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by 6309155 at 2016-01-29 10:13:14
ÀÏʦÄú˵µÄÕâ¸ö°üºÏÎïÓë¿ÍÌåºÍÖ÷ÌåµÄµç×ÓÃܶȲÊÇÔõôÀ´ËãµÄ£¬×÷ΪÐÂÊÖÒ»Ã¶ÕæµÄ²»ÊǺܶ®£¬ÇóÖ¸µ¼...

ʹÓÃMultiwfn×÷µç×ÓÃܶȲîͼ£º
http://muchong.com/bbs/viewthread.php?tid=3980314
4Â¥2016-01-29 16:22:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
²é¿´chkÎļþ£¬ËùÓеÄL-HͼºÍµ¥¶ÀµÄ¿ÍÌåL-HͼÏàͬ£¬ËµÃ÷¿ÍÌåºÍÖ÷Ìå»·ºý¾«µÄÏ໥×÷ÓÃС£¬½öͨ¹ýÕâÑù¿´£Í£ÏÊÇ¿´²»³ö²î±ðµÄ¡£Ö»Òª·½·¨ºÍ»ù×éÄܹ»ÕýÈ·¼ÆËã³öÊý¾Ý£¬¿ÉÒÔ×÷°üºÏÎïÓë¿ÍÌåºÍÖ÷ÌåµÄµç×ÓÃܶȲÕâʱ¿ÍÌåºÍÖ÷ÌåÔÚ°üºÏÎïÖÐûÓб仯µÄµç×Ó·Ö²¼¶¼µÖÏûÁË£¬¿´µ½µÄÖ»ÊÇÐγɰüºÏÎïǰºóµÄ¾»±ä»¯£¬¾ÍÄܰÑÎÕס¿ÍÌåºÍÖ÷Ìå»·ºý¾«µÄÏ໥×÷ÓõľßÌåÇéÐΡ£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2016-01-29 09:20:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

6309155

гæ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by zhou2009 at 2016-01-29 09:20:44
²é¿´chkÎļþ£¬ËùÓеÄL-HͼºÍµ¥¶ÀµÄ¿ÍÌåL-HͼÏàͬ£¬ËµÃ÷¿ÍÌåºÍÖ÷Ìå»·ºý¾«µÄÏ໥×÷ÓÃС£¬½öͨ¹ýÕâÑù¿´£Í£ÏÊÇ¿´²»³ö²î±ðµÄ¡£Ö»Òª·½·¨ºÍ»ù×éÄܹ»ÕýÈ·¼ÆËã³öÊý¾Ý£¬¿ÉÒÔ×÷°üºÏÎïÓë¿ÍÌåºÍÖ÷ÌåµÄµç×ÓÃܶȲÕâʱ¿ÍÌåºÍÖ÷Ìå ...

ÀÏʦÄú˵µÄÕâ¸ö°üºÏÎïÓë¿ÍÌåºÍÖ÷ÌåµÄµç×ÓÃܶȲÊÇÔõôÀ´ËãµÄ£¬×÷ΪÐÂÊÖÒ»Ã¶ÕæµÄ²»ÊǺܶ®£¬ÇóÖ¸µ¼
3Â¥2016-01-29 10:13:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +3 18419759900 2026-03-25 3/150 2026-03-25 23:20 by peike
[¿¼ÑÐ] 085600 ²ÄÁÏÓ뻯¹¤ 329·ÖÇóµ÷¼Á +8 Mr. Z 2026-03-25 8/400 2026-03-25 23:00 by peike
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +4 min3 2026-03-24 4/200 2026-03-25 15:29 by fch1983
[¿¼ÑÐ] 271Çóµ÷¼Á +4 ÉúÈçÏÄ»¨¡­ 2026-03-22 4/200 2026-03-25 11:25 by userper
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-24 3/150 2026-03-24 21:31 by peike
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ0817»¯¹¤278·ÖÇóµ÷¼Á +7 jhybd 2026-03-23 12/600 2026-03-24 09:03 by jhybd
[¿¼ÑÐ] 284Çóµ÷¼Á +3 yanzhixue111 2026-03-23 6/300 2026-03-23 22:58 by pswait
[¿¼ÑÐ] 361Çóµ÷¼Á +3 Glack 2026-03-22 3/150 2026-03-23 22:03 by fuyu_
[¿¼ÑÐ] 291Çóµ÷¼Á +5 ‹üÈA 2026-03-22 5/250 2026-03-23 09:20 by haoshis
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬×Ü·Ö320Çóµ÷¼Á +5 À§À§À§À§À¤À¤ 2026-03-20 6/300 2026-03-22 17:41 by hxsm
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] 285Çóµ÷¼Á +6 ytter 2026-03-22 6/300 2026-03-22 12:09 by ÐÇ¿ÕÐÇÔÂ
[»ù½ðÉêÇë] ɽ¶«Ê¡ÃæÉÏÏîÄ¿ÏÞ¶îÆÀÉó +4 ʯÈð0426 2026-03-19 4/200 2026-03-22 08:50 by Wei_ren
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-20 7/350 2026-03-21 19:05 by 15709483992
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] 353Çóµ÷¼Á +3 À­¹³²»Ðí±ä 2026-03-20 3/150 2026-03-20 19:56 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
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û