²é¿´: 2240  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

yangliutao

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO Çó¼òµ¥ÎÄ×Ö¹¥ÂÔ²½Öè

ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO
Çó¼òµ¥ÎÄ×Ö¹¥ÂÔ²½Öè  
±¾ÈË´¦ÀíµÄ±È½Ï¶à£¬ÒªÖªµÀÔõôһ²½Ò»²½À´¡£Ð»Ð»ÁË
ÒÔÉÏ´«ÎļþbendanqueΪÀý¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yangliutao

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÇóÖú£ºÈçºÎ½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO
ÇëÒÔÉÏ´«ÎļþbendanqueΪÀý£¬ ¾¡Á¿Ã¿Ò»²½¶¼ºÜ¾ßÌ壬×îºÃÓнØÍ¼£¬ÒÔwordÐÎʽ¡£±¾È˳õ´Î½Ó´¥Á¿»¯£¬ºÜ¶à¶«Î÷¿´²»¶®£¬Çë¼ûÁ¡£
3Â¥2011-10-17 16:31:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangliutao(½ð±Ò+5): 2011-10-17 14:51:35
¼Ó¹Ø¼ü´Ê£ºoutput=wfn
²¢ÔÚ·Ö×Ó×ø±êºó¿ÕÐÐдÉÏÊä³öwfnÎļþµÄ·¾¶ºÍÎļþÃû£¬
¼´¿ÉµÃµ½×¨ÃŵÄwfnÎļþ£¬ËüÖ»°üº¬£º·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡£

Ò²¿É½«Êä³öµÄchkÎļþ¸Äд³ÉfchÎļþ£¬½«fchÎļþ¶ÁÈëmultiwfn£¬×ª»¯³öÒ»·ÝwfnÎļþÀ´£¬ËüÖ»°üº¬£º·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡£
2Â¥2011-10-17 11:42:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡°½«Êä³öÎļþת»¯Îª·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡±»¹¡°´¦ÀíµÄ±È½Ï¶à¡±£¬ÊÇÒªÖðÒ»ÐγÉÕâÑùµÄÎı¾Îļþ£¬ÕâÑùµÄÎļþ×÷ºÎÓã¿»¹ÊÇÐèÒªËüÃǵÄͼÏñÎļþ£¿
4Â¥2011-10-17 20:04:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

yangliutao(½ð±Ò+5): 2011-10-18 14:32:41
ÎÒ¿´ÁËһϡ°bendanque.out¡±£¬ÓÉÓÚûÓÐʹÓùؼü´Ê£ºPOP=FULL
ËùÒÔûÓÐÊä³ö¡°·Ö×Ó¹ìµÀ¼°HOMOºÍLUMO¡±¡£

ºÃÏñÄãҲûÓÐдCHKÎļþ£¿CHK»áÓÐMO.

[ Last edited by zhou2009 on 2011-10-17 at 20:28 ]
5Â¥2011-10-17 20:18:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] 296Çóµ÷¼Á +3 www_q 2026-03-18 6/300 2026-03-19 22:28 by zhq0425
[¿¼ÑÐ] 266Çóµ÷¼Á +5 ÑôÑôÍÛÈû 2026-03-14 10/500 2026-03-19 15:08 by ÑôÑôÍÛÈû
[¿¼ÑÐ] Ò»Ö¾Ô¸¸£´ó288Óлú»¯Ñ§£¬Çóµ÷¼Á +3 Сľ³æ200408204 2026-03-18 3/150 2026-03-19 13:31 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +7 С²Ä»¯±¾¿Æ 2026-03-18 7/350 2026-03-19 10:46 by Linda Hu
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
[¿¼ÑÐ] 354Çóµ÷¼Á +4 Tyoumou 2026-03-18 7/350 2026-03-18 21:45 by Tyoumou
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Ò»Ö¾Ô¸¾©Çø211 2026-03-18 5/250 2026-03-18 17:03 by zhaoqian0518
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +5 °²È«Éϰ¶£¡ 2026-03-16 5/250 2026-03-18 15:33 by cmz0325
[¿¼ÑÐ] 311Çóµ÷¼Á +6 26ÑÐ0 2026-03-15 6/300 2026-03-18 14:43 by haxia
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 5/250 2026-03-18 11:13 by QGZDSYS
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +8 ´ó¿Édigkids 2026-03-16 8/400 2026-03-18 09:36 by zhukairuo
[¿¼ÑÐ] 293Çóµ÷¼Á +11 zjlµÄºÅ 2026-03-16 16/800 2026-03-18 08:10 by zhukairuo
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 294Çóµ÷¼Á +3 Zys010410@ 2026-03-13 4/200 2026-03-15 10:59 by zhq0425
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û