±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1081  |  »Ø¸´: 5

dokinght

гæ (³õÈëÎÄ̳)

[ÇóÖú] Çó´óÉñ°ïÎÒ¿´¿´£¬ÎҵļÆËã˼·ÓÐûÓÐÎÊÌ⣿

ÎÒ¸ù¾ÝÎÄÏ×£¬Ä£ÄâͼÖÐËùʾµÄ»¯ºÏÎ²ÉÓúÍÎÄÏ×ÖеÄͬÑùµÄ¼ÆËã·½·¨£¨B3LYP/6-31G*)£¬ÎÒµÄ˼·ÊÇÕâÑùµÄ¡£
1.ÓÃchem3d»­³ö´Ë»¯ºÏÎȻºóMM2ÓÅ»¯Ò»Ï¡£
2.Êä³ö³É¸ß˹03Îļþ£¬È»ºóÓøß˹ÔÚB3LYP/6-31G*ϽṹÓÅ»¯¡£
3.ÓÃFREQ²é¿´ÎÞÐ鯵¡£
4.ÓÃpop=full ²é¿´LUMOºÍHOMO¡£

  ÎÊÌâÊÇ£¬²»¹ÜÊÇ×îÖÕËã³öµÄÄÜÁ¿ »¹ÊÇLUMOºÍHOMOµÄÖµÓëÎÄÏ×µÄÖµ¶¼Óвî¾à¡£ËùÒÔÏëÎÊ´óÉñÃÇ£¬ÎÒµÄ˼·ÓÐûÓÐÎÊÌ⣿
Èç¹ûÓÐÎÊÌ⣬ÄÇô×î¼ÑµÄÓÅ»¯²½ÖèÊÇÔõôÑùµÄ£¿
Èç¹ûûÓÐÎÊÌ⣬ÄÇôÕâÖÖ²î¾àÊǼÆËã»ú±¾ÉíµÄÔ­Òò£¬»¹ÊÇʲô£¿

δÃüÃû.jpg
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

virtualzx

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2012-12-31 16:19:01
¼ì²éÄãµÄÊÕÁ²ºÍ»ý·Ö¾«¶È£¬Èç¹û¶¼Ã»ÎÊÌ⣬¶øÄãµÃµ½µÄÄÜÁ¿±ÈÎÄÏ×ÄÜÁ¿¸ß£¬¿ÉÄÜÊÇÓÅ»¯µ½Á˾ֲ¿¼«Ð¡£¬³¢ÊÔÖ±½Ó´ÓÎÄÏ׽ṹ¿ªÊ¼ÓÅ»¯¡£
2Â¥2012-12-31 12:36:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xyz7819227

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2012-12-31 16:19:05
Äã¿ÉÒÔÏÈÓÃCCDCÀ´²éÒ»ÏÂÕâ¸ö»¯ºÏÎïµÄ¾§Ìå½á¹¹£¬Èç¹ûûÓеϰ£¬ÄǾÍÖ±½Ó°´ÕÕÎÄÏ×ÉϵÄ×îÖսṹÀ´»­¡£  Ö±½ÓÓÃGV»­£¬²»ÓÃchem3D£¬»­Íê¾ÍÖ±½Óopt+freqÓÅ»¯£¬HOMOºÍLUMOÔÚÊä³öÎļþÀïÃæ×ÔÈ»ÄÜ¿´µ½¡£
º£Äɰٴ¨£¬ÓÐÈÝÄË´ó
3Â¥2012-12-31 13:08:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pengyj

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÎÞÐ鯵µÄ»°¾Í¿ÉÒÔÅųý¾Ö²¿¼«Ð¡Á˰ɣ¿

6-31G*²»ËãÌ«´óµÄ»ù×飬´ÓÎÄÏ×µÄ×îÖսṹÀ´ÓÅ»¯ÔÙÀ´¶Ô±ÈÏ¿´¿´¡£
4Â¥2013-01-01 23:09:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

virtualzx

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by pengyj at 2013-01-01 10:09:55
ÎÞÐ鯵µÄ»°¾Í¿ÉÒÔÅųý¾Ö²¿¼«Ð¡Á˰ɣ¿

6-31G*²»ËãÌ«´óµÄ»ù×飬´ÓÎÄÏ×µÄ×îÖսṹÀ´ÓÅ»¯ÔÙÀ´¶Ô±ÈÏ¿´¿´¡£

¾Ö²¿¼«Ð¡ÊÇûÓÐÐ鯵µÄ£¬°°µã²ÅÓС£
5Â¥2013-01-03 00:01:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pengyj

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¶Ô£¬µ±Ê±¿¼ÂÇ´íÁË¡£

ÄÇÂ¥Ö÷µÄÓ¦¸ÃÊǾֲ¿¼«Ð¡µÄÎÊÌâÁË¡£
6Â¥2013-01-04 22:09:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ dokinght µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 272·ÖÇóµ÷¼Á +4 wangyile2233 2026-04-02 4/200 2026-04-05 22:21 by 286640313
[¿¼ÑÐ] 08600ÉúÎïÓëÒ½Ò©-327 +6 18755400796 2026-04-05 6/300 2026-04-05 22:03 by imissbao
[¿¼ÑÐ] 262Çóµ÷¼Á +7 ÌìϵÚÒ»ÎÄ 2026-04-04 8/400 2026-04-05 21:31 by ¼¤Á÷Ó¶É
[¿¼ÑÐ] 301Çóµ÷¼Á +5 ϸ°ûÏà¹Øµ°°× 2026-04-02 9/450 2026-04-05 20:14 by lys0704
[¿¼ÑÐ] 308Çóµ÷¼Á +4 maverick^_^ 2026-04-03 4/200 2026-04-05 19:08 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +4 chenxrlkx 2026-04-05 6/300 2026-04-05 18:38 by imissbao
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +13 Ò»ÑùYWY 2026-04-03 14/700 2026-04-05 18:20 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 270Çóµ÷¼Á +9 С½Üpp 2026-03-31 11/550 2026-04-05 11:02 by ·çÓêÎÞÇç
[¿¼ÑÐ] 298Çóµ÷¼Á +7 manman511 2026-04-05 7/350 2026-04-05 10:29 by ÌÆãå¶ù
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +6 ioodiiij 2026-04-04 6/300 2026-04-05 10:09 by guoweigw
[¿¼ÑÐ] ¿¼Ñе÷¼Á +11 СsunÒªºÃÔË 2026-04-04 11/550 2026-04-05 08:02 by qlm5820
[¿¼ÑÐ] 272Çóµ÷¼Á +4 Ëɰس£Çà5 2026-04-03 4/200 2026-04-04 17:03 by babysonlkd
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +14 ´ó²öС×Ó 2026-04-04 15/750 2026-04-04 16:27 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Êý¶þÓ¢¶þ348Çóµ÷¼Á +4 hxdzj1 2026-04-03 5/250 2026-04-03 21:25 by zhq0425
[¿¼ÑÐ] 266Çóµ÷¼Á +18 ÑôÑôÍÛÈû 2026-04-01 18/900 2026-04-03 18:38 by zllcz
[¿¼ÑÐ] 11408£¬284·Ö£¬¶þÕ½Õæ³ÏÇóµ÷¼Á +4 12.27 2026-04-02 4/200 2026-04-03 14:14 by dxiaoxin
[¿¼ÑÐ] 311Çóµ÷¼ÁÒ»Ö¾Ô¸ºÏ·Ê¹¤Òµ´óѧ +15 Çï¶þÊ®¶þ 2026-03-30 15/750 2026-04-03 10:19 by linyelide
[¿¼ÑÐ] 318Çóµ÷¼Á£¬¼ÆËã²ÄÁÏ·½Ïò +10 Îüß÷Óк¦óÏÃü 2026-04-01 11/550 2026-04-02 16:29 by oooqiao
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 6/300 2026-04-02 15:49 by liumengping
[¿¼ÑÐ] Ò»Ö¾Ô¸9³õÊÔ366 ±¾Ë«·ÇÇóµ÷¼Á +4 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 4/200 2026-04-02 09:56 by guanxin1001
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û