Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 4381  |  »Ø¸´: 38

chanboni

гæ (ÕýʽдÊÖ)

[½»Á÷] ÈçºÎͨ¹ýGaussian¼ÆËãÓлúÑôÀë×ÓµÄLUMOºÍHOMO£¿£¿£¿

Ïë¼ÆËãÒ»¸öÓлúÑôÀë×ÓµÄHOMOºÍLUMO£¬ÎÒÖªµÀÖÐÐÔ·Ö×ÓÀûÓÃGaussian 03Èí¼þ£¬ÏÈÔÚGaussViewÖл­³ö·Ö×Óʽ£¬ÔÙ¸ù¾Ý%chk=900mb, %nproc=2, #opt freq b31yp/6-31g(d)Õâ¸öËã³öÀ´£¬ÄÇô´øÕýµçºÉµÄÓлú·Ö×ÓµÄLUMOºÍHOMOÔõÑùËãÄØ£¿Ï£ÍûÓоßÌåµÄ²½Öè¡£
¼ÆËã·½ÃæµÄÐÂÊÖ£¬Íû´ó¼Ò¶à°üº­£¡

ÈçºÎͨ¹ýGaussian¼ÆËãÓлúÑôÀë×ÓµÄLUMOºÍHOMO£¿£¿£¿
N-Br.gif

[ Last edited by chanboni on 2015-1-4 at 16:58 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
2Â¥2015-01-02 12:12:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
3Â¥2015-01-02 12:12:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
±¾Ìû½öÂ¥Ö÷¿É¼û
4Â¥2015-01-02 12:20:47
ÒÑÔÄ   ÉêÇëQCÇ¿Ìû   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
5Â¥2015-01-02 12:23:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
6Â¥2015-01-02 12:43:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
7Â¥2015-01-02 12:49:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
×£¸£
8Â¥2015-01-02 12:52:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
..
9Â¥2015-01-02 12:55:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
chanboni(½ð±Ò+1): лл²ÎÓë
10Â¥2015-01-02 12:56:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chanboni µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 367Çóµ÷¼Á +11 hffQAQ 2026-04-09 11/550 2026-04-14 17:48 by lhj2009
[¿¼ÑÐ] Çóµ÷¼Á +16 Ñ©·ê¶¬ 2026-04-10 16/800 2026-04-14 14:27 by ÄæË®³Ë·ç
[¿¼ÑÐ] 305Çóµ÷¼Á +8 Â꿨°Í¿¨boom 2026-04-11 8/400 2026-04-14 09:04 by pengliang8036
[¿¼ÑÐ] ±¾¿ÆÎ÷¹¤´ó 324Çóµ÷¼Á +5 wysyjs25 2026-04-10 5/250 2026-04-13 23:08 by pies112
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +8 haoyunÉϰ¶ 2026-04-11 10/500 2026-04-13 22:15 by zhq0425
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[¿¼ÑÐ] BÇø0809 £¬ÊýÒ»Ó¢Ò»£¬290 Çóµ÷¼Á +3 ãöΫ1111 2026-04-12 4/200 2026-04-13 20:35 by ѧԱJpLReM
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703»¯Ñ§ 346·ÖÇóµ÷¼Á +26 ÍÁ¶¹er? 2026-04-09 29/1450 2026-04-13 15:15 by ¶À×íÃι³Ç
[¿¼ÑÐ] 297¹¤¿Æ£¬Çóµ÷¼Á? +13 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-12 13/650 2026-04-13 14:12 by dingyanbo1
[¿¼ÑÐ] ҩѧר˶µ÷¼Á +8 ? һ·Éú?»¨? 2026-04-10 10/500 2026-04-11 21:21 by zhouxiaoyu
[¿¼ÑÐ] µ÷¼Á +4 µçÆø300Çóµ÷¼Á²» 2026-04-08 7/350 2026-04-11 10:44 by ×ÏêØ×ÏÆå
[¿¼ÑÐ] 085402ͨÐŹ¤³Ìµ÷¼Á£¬ÓÐ4Ïîѧ¿Æ¾ºÈü¹ú½±£¨µçÈü¹ú¶þ£©£¬Ë¶Ê¿Ñо¿Éúµ÷¼Á×Ô¼öÐÅ¡£ +5 mÓÀo²»vÑÔoÆúm 2026-04-09 5/250 2026-04-11 09:33 by zhq0425
[¿¼ÑÐ] Ò»Ö¾Ô¸±±Àí¹¤298Ó¢Ò»Êý¶þÒÑÉϰ¶£¬¸Ðл¸÷λÀÏʦ +14 Reframe 2026-04-10 16/800 2026-04-10 23:07 by caotw2020
[¿¼ÑÐ] µ÷¼Á +12 ¾í¾í¾íÐIJË_ 2026-04-09 13/650 2026-04-10 22:36 by Ftglcn90
[¿¼ÑÐ] Çóµ÷¼Á +5 ²»»á·ÉµÄÓã@ 2026-04-10 5/250 2026-04-10 19:07 by chemisry
[ÂÛÎÄͶ¸å] mdpiСÐÞrvrʱ¼äËÄÎåÌìÁË 20+3 ¹þ¹þhigh 2026-04-08 5/250 2026-04-10 16:02 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-08 6/300 2026-04-10 11:02 by mattzhming
[¿¼ÑÐ] 292Çóµ÷¼Á +9 ЦЦԬ 2026-04-09 9/450 2026-04-10 10:05 by LHGeng
[¿¼ÑÐ] 332£¬085601Çóµ÷¼Á +12 ydfyh 2026-04-09 14/700 2026-04-09 17:28 by wp06
[¿¼ÑÐ] 263·ÖBÇøÇóµ÷¼Á +6 Àînihao 2026-04-08 6/300 2026-04-08 09:38 by ÄÏ¿ªÐ¡ôë
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û