±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 472  |  »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] 298·Ö 070300Çóµ÷¼Á +14 zwen03 2026-04-02 14/700 2026-04-05 11:11 by a8144223
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +13 °¬Ö¾ºã 2026-04-03 14/700 2026-04-05 10:59 by ·çÓêÎÞÇç
[¿¼ÑÐ] 346·ÖµÄÉúÎïÓëÒ½Ò©08600Çóµ÷¼Á +4 ³£ÓêÑôÉϰ¶ 2026-04-05 5/250 2026-04-05 10:26 by ÌÆãå¶ù
[¿¼ÑÐ] 359Çóµ÷¼Á22408 +3 123456789qw 2026-03-31 3/150 2026-04-05 10:09 by zhq0425
[¿¼ÑÐ] Çóµ÷¼Á +3 С›g 2026-04-03 3/150 2026-04-05 09:10 by sihailian3
[¿¼ÑÐ] 081700»¯Ñ§¹¤³ÌÓë¼¼Êõ Ò»Ö¾Ô¸Öк£Ñó 323 Çóµ÷¼ÁѧУ +16 ÅûÐÇºÓ 2026-04-03 16/800 2026-04-05 09:00 by dick_runner
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-04 12/600 2026-04-05 08:24 by 544594351
[¿¼ÑÐ] 311·Ö 22408 Çóµ÷¼Á +3 bing_bot 2026-04-03 3/150 2026-04-05 00:43 by chongya
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 6/300 2026-04-04 23:59 by ¹û¶³´óÍõ
[¿¼ÑÐ] ר˶310Çóµ÷¼Á +5 ÀÌÀÌÎÒ¡­. 2026-04-04 6/300 2026-04-04 23:33 by barlinike
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ìµ÷¼Á +19 ÉîVËÞÉá°É 2026-03-30 20/1000 2026-04-04 22:13 by hemengdong
[¿¼ÑÐ] 306Çóµ÷¼Á +3 hybÉÏÃû¹¤ 2026-04-02 3/150 2026-04-04 18:12 by ÈÈÇéɳĮ
[¿¼ÑÐ] 272Çóµ÷¼Á +4 Ëɰس£Çà5 2026-04-03 4/200 2026-04-04 17:03 by babysonlkd
[¿¼ÑÐ] ±¾¿Æ985£¬×¨Òµ0812·Ö336Çóµ÷¼Á +4 ĪĪºÜÐÐ 2026-04-03 4/200 2026-04-03 21:31 by zhq0425
[¿¼ÑÐ] 343Çóµ÷¼Á085601 +6 ҪŬÁ¦Ñ§Ï°x 2026-03-29 7/350 2026-04-03 19:49 by °ÙÁéͯ888
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á +3 15064154688 2026-04-03 3/150 2026-04-03 10:28 by macy2011
[¿¼ÑÐ] 293Çóµ÷¼Á +4 çæçæÀÖ 2026-04-02 4/200 2026-04-02 20:10 by 6781022
[¿¼ÑÐ] ũѧ¿¼ÑÐÇóµ÷¼Á +3 dkdkxm 2026-04-01 3/150 2026-04-02 16:04 by wangjagri
[¿¼ÑÐ] 282Çóµ÷¼Á +13 ºôÎü¶¼ÊǼõ·Ê 2026-04-01 13/650 2026-04-02 14:10 by baoball
[¿¼ÑÐ] µ÷¼Á +4 GK72 2026-03-30 4/200 2026-03-30 20:32 by dick_runner
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û