±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 466  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿×ötdºó¿´HOMOºÍLUMOµÈµÄÎÊÌ⣿

ÓÃgaussian¶ÔÒ»¸ö·Ö×Ó»ù̬ÓÅ»¯ºó×ötd£¬±È½Ï»ù̬ºÍtdºóµÄ½á¹ûÎļþ£¬ÓÃGaussView´ò¿ªtdºóµÄ½á¹ûÎļþ£¬µã»÷·Ö×Ó¹ìµÀͼ£º
1£©ÎªÊ²Ã´MOsÓë»ù̬µÄÅÅÁÐÒ»Ö£¬Ö»ÊǹìµÀÄܲ»Ò»Ö£¬¶ø²»ÊÇtdºóµÄ×îÉÏÃæÁ½¸öÕ¼¾Ý¹ìµÀΪµ¥Õ¼¾Ý£¿
2£©»ù̬¼¤·¢ºó£¬ÈçºÎ¿´HOMOºÍLUMO£¿ËüÃÇÓë»ù̬һÑù»¹ÊÇÓÐʲô±ä»¯£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

samsaratyz

ÖÁ×ðľ³æ (СÓÐÃûÆø)

¡ï
wuy069(½ð±Ò+1,VIP+0): 10-21 22:04
ÎÒÒ²ÏëÖªµÀ´ð°¸¡£°ïÄ㶥һϣ¬
2Â¥2009-10-21 20:53:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï ¡ï
wuy069(½ð±Ò+2,VIP+0): 10-21 22:04
lei0736(½ð±Ò+2,VIP+0):лл 10-27 17:37
tdËãµÄÊÇ´¹Ö±¼¤·¢£¬ËùÒÔ¼¤·¢Ì¬¹¹ÐÍÓë»ù̬һÑù
3Â¥2009-10-21 21:15:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï ¡ï
wuy069(½ð±Ò+2,VIP+0):лл£¡Õâ¶Îʱ¼äÒѾ­°ÑËüŪ¶®ÁË£¬»¹ÊǺܸÐлÄãµÄ½Ì³Ì¡£ 10-21 22:06
lei0736(½ð±Ò+2,VIP+0):лл 10-27 17:38
Õâ¸öÌû×ÓÖУ¬http://muchong.com/bbs/viewthread.php?tid=1577069£¬ÓÐÁ½¸ö½Ì³Ì»òÐí¶ÔÄãÓÐÓÃ
TDDFTµÄÊä³öÎļþµÄÏêϸ½âÊÍ.rar
´¹Ö±Ô¾Ç¨¹æÔò¡¾¶¯»­ÑÝʾ¡¿.rar
4Â¥2009-10-21 21:21:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wuy069 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600£¬321·ÖÇóµ÷¼Á +8 ´ó²öС×Ó 2026-04-04 9/450 2026-04-04 22:35 by à£à£à£0119
[¿¼ÑÐ] 282µç×ÓÐÅÏ¢0854ר˶µ÷¼Á +4 202451007219 2026-04-02 6/300 2026-04-04 21:55 by laoshidan
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +23 ²×º£ÇáÖÛe 2026-04-02 27/1350 2026-04-04 21:52 by laoshidan
[¿¼ÑÐ] 324Çóµ÷¼Á +14 ÏëÉÏѧÇóµ÷ 2026-04-02 15/750 2026-04-04 20:31 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁÏ383Çóµ÷¼Á +5 ¹ùÑôÑôÑô³É 2026-04-04 5/250 2026-04-04 19:06 by dongzh2009
[¿¼ÑÐ] 306Çóµ÷¼Á +3 hybÉÏÃû¹¤ 2026-04-02 3/150 2026-04-04 18:12 by ÈÈÇéɳĮ
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +3 À¶¼ãƬ 2026-04-03 4/200 2026-04-03 17:58 by Jimmyandyou
[¿¼ÑÐ] Çóµ÷¼Á +4 15064154688 2026-04-03 5/250 2026-04-03 15:07 by zrongyan
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-02 9/450 2026-04-03 11:12 by wanwan00
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õ´óѧ0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á +14 ÎÒ²»ÊÇÖ»Òò 2026-04-02 15/750 2026-04-03 09:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 318Çóµ÷¼Á£¬¼ÆËã²ÄÁÏ·½Ïò +10 Îüß÷Óк¦óÏÃü 2026-04-01 11/550 2026-04-02 16:29 by oooqiao
[¿¼ÑÐ] 26¿¼Ñе÷¼Á +4 Wnz.20030617 2026-04-01 5/250 2026-04-02 16:11 by 1939136013¹·×³
[¿¼ÑÐ] 321Çóµ÷¼Á Ò»Ö¾Ô¸ Õã½­¹¤Òµ´óѧÉúÎïÒ½Ò© +5 ºÙºÙHC 2026-04-01 6/300 2026-04-02 15:23 by sophie2180
[¿¼ÑÐ] 304Çóµ÷¼Á +12 ËØÄê¼ÀÓï 2026-03-31 15/750 2026-04-01 22:41 by peike
[¿¼ÑÐ] 292Çóµ÷¼Á +17 ľ³æer12138 2026-04-01 17/850 2026-04-01 21:37 by Æß¶È²»ÐÅÈÎ
[¿¼ÑÐ] 379Çóµ÷¼Á +3 ?¿à¹Ï²»¿à 2026-04-01 3/150 2026-04-01 20:09 by ÄºÔÆÇ庮
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»²ÄÁϹ¤³Ì×Ü·Ö358 +5 cs0106 2026-04-01 7/350 2026-04-01 11:45 by wangjy2002
[¿¼ÑÐ] 352·Ö-085602-Ò»Ö¾Ô¸985 +6 º£Äɰٴ¨Ly 2026-03-29 6/300 2026-03-31 21:06 by yuq
[¿¼ÑÐ] ±§Ç¸ +3 ÌïºéÓÐ 2026-03-30 3/150 2026-03-30 19:11 by ÃÔºýCCPs
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û