Znn3bq.jpeg
²é¿´: 2116  |  »Ø¸´: 8

gq0502

ľ³æ (ÕýʽдÊÖ)


[½»Á÷] Gaussian03ÖÐM05-2x/6-31G(d)µÄÊäÈëÎļþÔõôд£¿

ÈçÌ⣬Ëù×°gaussian view ÊÇGaussview4.1.2,Ã²ËÆÀïÃæÃ»ÓÐM05-2x,ÊÇÒªÔÚgjfÏÂ×Ô¼ºÊÖ¶¯ÐÞ¸ÄÂð£¿Çó¸½Àý×Ó
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

zhuzunwei

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+2 2013-11-05 16:34:35
ÔÚ¸ß˹viewÖз½·¨Ëæ±ãÑ¡ÔñÒ»¸ö£¬È»ºóÉú³ÉgjfÎļþ¡£ÔÙÓÃд×Ö°å´ò¿ªgjfÎļþ£¬°Ñ·½·¨¸Ä³ËÄã˵µÄÕâ¸ö.

# m052X/6-31G(d) integral=ultrafine
°Ñ  ¡°- ¡± È¥µô£¬¼Ó¹Ø¼ü´Êintegral=ultrafine¡£
2Â¥2013-11-05 14:46:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gq0502

ľ³æ (ÕýʽдÊÖ)


»¹µÃÔÙÂ鷳һϣ¬ºóÃæin¡­¡­¹Ø¼ü´ÊÊÇʲôÒâË¼ÄØ£¿±ØÐëÒª¼Ó»¹ÊÇ£¿

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
3Â¥2013-11-05 16:51:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

viobug

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gq0502: ½ð±Ò+2, ¶àл 2013-11-05 19:26:44
g03ÓÐM05-2xÂ𣬻¹ÊÇ˵ºóÀ´°æ±¾Ìí¼ÓµÄ£¿Â¥Ö÷»¹ÊDzé²é˵Ã÷ÊéÏÈ
4Â¥2013-11-05 18:04:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gq0502

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by zhuzunwei at 2013-11-05 14:46:34
ÔÚ¸ß˹viewÖз½·¨Ëæ±ãÑ¡ÔñÒ»¸ö£¬È»ºóÉú³ÉgjfÎļþ¡£ÔÙÓÃд×Ö°å´ò¿ªgjfÎļþ£¬°Ñ·½·¨¸Ä³ËÄã˵µÄÕâ¸ö.

# m052X/6-31G(d) integral=ultrafine
°Ñ  ¡°- ¡± È¥µô£¬¼Ó¹Ø¼ü´Êintegral=ultrafine¡£

»¹µÃÔÙÂ鷳һϣ¬ºóÃæin¡­¡­¹Ø¼ü´ÊÊÇʲôÒâË¼ÄØ£¿±ØÐëÒª¼Ó»¹ÊÇ£¿
5Â¥2013-11-05 18:22:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gq0502

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
4Â¥: Originally posted by viobug at 2013-11-05 18:04:48
g03ÓÐM05-2xÂ𣬻¹ÊÇ˵ºóÀ´°æ±¾Ìí¼ÓµÄ£¿Â¥Ö÷»¹ÊDzé²é˵Ã÷ÊéÏÈ

²»ÖªµÀ£¬ÓÐÎÄÕ¾ÍÊÇÓÃG03£¬È»ºó»¹ÊÇÕâ¸ö·½·¨/»ù×é
6Â¥2013-11-05 18:23:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhuzunwei

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gq0502: ½ð±Ò+8, ¶àл£¬ÎÒÈ¥ÊÔÊÔ 2013-11-05 19:25:35
gkf¸ß: ½ð±Ò+2 2013-11-07 20:30:46
Õâ¸ö·½·¨ÎÒҲûÓÐÓùý¡£
ÍøÖ·
http://comp.chem.umn.edu/info/DFT.htm
ÉÏÓÐ˵Ã÷¡£
ÎÒÓøß˹09ÅÜ£¬ÄÜÕý³£½áÊø¡£ÓÃ03²»ÄÜÕý³£½áÊø£¬Äã˵ÎÄÏ×ÉÏÓõÄg03,ÎÒÏ룬ÊDz»ÊǸß˹°æ±¾µÄÎÊÌâ¡£¹Ø¼ü´Êintegral=ultrafine£¬ÊÇÖ¸ÊÕÁ²±ê×¼£¬¸ß˹ÊÖ²áÀïÓС£ÎÒ¸Õ²ÅÊÔÁËÊÔ¡£²»ÓÃÕâ¸ö¹Ø¼ü´ÊÒ²ÄÜÕý³£½áÊø¡£
Äã¿ÉÒÔÓÃÎÄÏ×Éϵķ½·¨ºÍ¹¹ÐÍÊÔÊÔ£¬¼ÓÈ룬¼õÈ¥¹Ø¼ü´Ê£¬ËãËã¿´¿´£¬Èç¹û½á¹ûÒ»Ñù£¬ËµÃ÷ÄãµÄ¹Ø¼ü´ÊºÍÎÄÏ×ÓõÄÒ»ÑùÁË¡£
7Â¥2013-11-05 19:03:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gkf¸ß: ½ð±Ò+2 2013-11-07 20:30:53
ÄÚÈÝÒÑɾ³ý
8Â¥2013-11-05 20:52:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
7Â¥: Originally posted by zhuzunwei at 2013-11-05 19:03:35
Õâ¸ö·½·¨ÎÒҲûÓÐÓùý¡£
ÍøÖ·
http://comp.chem.umn.edu/info/DFT.htm
ÉÏÓÐ˵Ã÷¡£
ÎÒÓøß˹09ÅÜ£¬ÄÜÕý³£½áÊø¡£ÓÃ03²»ÄÜÕý³£½áÊø£¬Äã˵ÎÄÏ×ÉÏÓõÄg03,ÎÒÏ룬ÊDz»ÊǸß˹°æ±¾µÄÎÊÌâ¡£¹Ø¼ü´Êintegral=ultrafine£¬ÊÇ ...

ºÃÏñ²»ÊÇÊÕÁ²±ê×¼
9Â¥2013-11-07 15:14:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gq0502 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085801µçÆø×¨Ë¶272Çóµ÷¼Á +3 µçÆøÀî 2026-04-13 3/150 2026-04-13 06:47 by jiajinhpu
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤£¬Çóµ÷¼Á +12 won_qii 2026-04-07 12/600 2026-04-12 17:02 by lhj2009
[¿¼ÑÐ] 0831ÉúÒ½¹¤µÚÒ»ÂÖµ÷¼Áʧ°ÜÇóÖú +12 СÐÜî£î£_s 2026-04-11 16/800 2026-04-12 16:28 by îÚè±
[¿¼ÑÐ] µç×ÓÐÅÏ¢270Çóµ÷¼Á +18 terminal469 2026-04-07 18/900 2026-04-12 16:23 by ajpv·çÀ×
[¿¼ÑÐ] »¯¹¤µ÷¼ÁÇóµ¼Ê¦ÊÕÁô£¡Ò»Ö¾Ô¸Ê§Àû£¬Ì¤Êµ¿Ï¸É£¬ÓÐÖ²ÎïÌáÈ¡¿ÆÑо­Àú +20 yzyzx 2026-04-09 21/1050 2026-04-12 00:12 by ССССÀ²À²À²
[¿¼ÑÐ] µ÷¼ÁÇóÖú +6 ¹ûÈ»ÓÐÎÒ 2026-04-11 7/350 2026-04-11 16:22 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 269µç×ÓÐÅÏ¢Çóµ÷¼Á£¬¿Éתרҵ +11 ¶À×Ãwl 2026-04-06 11/550 2026-04-11 11:12 by ÄæË®³Ë·ç
[¿¼ÑÐ] »¹Óл¯¹¤¶þÂÖµ÷¼ÁµÄѧУÂð 5+14 »¯¹¤ÈË999 2026-04-09 48/2400 2026-04-11 10:27 by 89436494
[¿¼ÑÐ] Çóµ÷¼Á288 +6 ioodiiij 2026-04-10 8/400 2026-04-10 21:07 by zhouxiaoyu
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +8 ÏàÐűػá¹ââÍòÕ 2026-04-07 9/450 2026-04-10 21:03 by zhouxiaoyu
[¿¼ÑÐ] ¼ÆËã»úÀàÇóµ÷¼Á£¬22408-274·Ö +7 Éϰ¶deС³æ 2026-04-09 8/400 2026-04-10 19:56 by fxue1114
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +4 Rubt 2026-04-09 4/200 2026-04-10 19:51 by chemisry
[¿¼ÑÐ] Ò»Ö¾Ô¸¾©Çø985£¬085401£¬Óë±¾¿Æ×¨ÒµÒ»Ö£¬µç×ÓÐÅÏ¢¹¤³Ì£¬ +4 Ñô¹â¿ªÀʵÄÄк¢ 2026-04-10 4/200 2026-04-10 18:27 by shenrf
[¿¼ÑÐ] 273Çóµ÷¼Á +51 ÂóС¶£µ± 2026-04-06 58/2900 2026-04-10 15:54 by jiajinhpu
[¿¼ÑÐ] »úеר368 ÓÐÈ¥´¦Âð +4 ÖÖ´óÊ÷ 2026-04-10 4/200 2026-04-10 15:31 by jiajinhpu
[¿¼ÑÐ] 085800 ÄÜÔ´¶¯Á¦Çóµ÷¼Á +6 °¢biu°¡°¡°¡°¡°¡ 2026-04-10 6/300 2026-04-10 15:03 by hemengdong
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á Ò»Ö¾Ô¸»¦9£¬326·Ö +7 Áõīī 2026-04-06 7/350 2026-04-10 08:11 by kangsm
[¿¼ÑÐ] 337Çóµ÷¼Á +4 Gky09300550£¬ 2026-04-09 4/200 2026-04-09 17:18 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧ£¬Ò»Ö¾Ô¸»ª¶«Ê¦·¶´óѧ282Çóµ÷¼Á +23 Ðܸçxtk 2026-04-07 26/1300 2026-04-09 17:17 by 18446523
[¿¼ÑÐ] Çóµ÷¼Á +11 wwwwabcde 2026-04-07 11/550 2026-04-07 23:16 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û