Znn3bq.jpeg
²é¿´: 908  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

meteoric30

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ÓÅ»¯Õðµ´ÎÊÌâ

ÐÂÊÖÉÏ·£¬ÇëÎʸ÷λ´óÏÀ£¬ÔÚÓÅ»¯ÎÞ»úÎïÖÊ£¬ÆäÖк¬Ìú£¬#p opt=modredundant b3lyp/genecp scf=(maxcycle=300,xqc)£¬µ«ÊÇÓÅ»¯³öÏÖÄÜÁ¿ÖÜÆÚÌøÔ¾£¬ÇÒ²»ÊÕÁ²£¬ÈçºÎ¼õÐ¡ÌøÔ¾Ê¹ÆäÊÕÁ²£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ÇíÑ©°ÙºÏ

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
4Â¥: Originally posted by xiuhui at 2010-08-29 17:52:08
opt(nolinear)

ÇëÎÊ Õâ¸ö¹Ø¼ü´ÊÊÇʲôÒâ˼ ¾ßÌåÔÚʲôÇé¿öÏÂʹÓÃ
5Â¥2014-09-25 10:13:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

jjf_sxnu

Í­³æ (ÕýʽдÊÖ)

¡ï
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-08-29 19:26:05
ÔÚ¿ìÊÕÁ²µÄÄÇÒ»²½£¬ÕÒ³ö½á¹¹£¬·ÅËɶԳÆÐÔÏÞÖÆ
2Â¥2010-08-25 11:02:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

meteoric30

ľ³æ (ÕýʽдÊÖ)

ÎÊÌâÊÇ×ÜÊÇÖÜÆÚÐÔÕðµ´£¬ÀëÊÕÁ²µÄ±ê×¼»¹ÊÇÏà²îºÜÔ¶£¬ÈçºÎ·ÅËɶԳÆÐÔÏÞÖÆÄØ£¿3q
3Â¥2010-08-28 14:18:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] Ç󲩵¼£üÉúÎïÖÊ»ù¶à¿×̼/³¬¼¶µçÈÝ·½Ïò£¬ÒÑÓÐÏà¹Ø³É¹û£¬Ñ°ÄÜÔ´²ÄÁÏ/̼²ÄÁÏ·½ÏòÀÏʦ +3 ÖíÖíÈËZzz 2026-04-12 3/150 2026-04-17 19:10 by ÑôÑôÑô^_^
[¿¼ÑÐ] 322Çóµ÷¼Á +6 tekuzu 2026-04-17 6/300 2026-04-17 13:48 by Espannnnnol
[¿¼ÑÐ] 279Çóµ÷¼Á +13 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 13/650 2026-04-17 10:38 by cuisz
[¿¼ÑÐ] 291Çóµ÷¼Á +9 ¹ØÒä±±. 2026-04-14 9/450 2026-04-16 22:49 by cfdbai
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÉúÎïѧ326Çóµ÷¼Á +9 Áõīī 2026-04-15 9/450 2026-04-16 17:14 by ´Þ´Þ´Þcccc
[¿¼ÑÐ] 307ÖÐÒ½¿¼Ñе÷¼Á +6 ÓÚÒÔ²ÉÞÀ 2026-04-14 6/300 2026-04-16 16:20 by qingfeng258
[¿¼ÑÐ] 322Çóµ÷¼Á +8 123°²¿µ 2026-04-12 15/750 2026-04-16 11:07 by Espannnnnol
[¿¼ÑÐ] 327Çóµ÷¼Á +26 Xxjc1107. 2026-04-13 29/1450 2026-04-16 10:52 by Espannnnnol
[¿¼ÑÐ] ҩѧÇóµ÷¼Á +14 à¶¹þ¼ÓÓÍ 2026-04-14 16/800 2026-04-16 10:15 by beilsong20
[¿¼ÑÐ] 310Çóµ÷¼Á +16 666ÕæºÃ 2026-04-11 18/900 2026-04-15 13:28 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] Çóµ÷¼Á +12 ºÎÆøÕý 2026-04-13 13/650 2026-04-14 14:47 by zs92450
[¿¼ÑÐ] 105500ҩѧÇóµ÷¼Á +4 x_skys 2026-04-12 4/200 2026-04-14 13:37 by rndfc
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +4 Say Never 2026-04-11 4/200 2026-04-14 09:10 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] 302Çóµ÷¼Á +10 Ò×£¡? 2026-04-13 10/500 2026-04-13 19:04 by lbsjt
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0854µ÷¼Á +10 ³¤¹­°Á 2026-04-11 11/550 2026-04-13 10:38 by wp06
[¿¼ÑÐ] Ò»Ö¾Ô¸Õã´óÉúÎï325·ÖÇóµ÷¼Á +9 zysheng 2026-04-12 9/450 2026-04-12 22:31 by yuyin1233
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸²ÄÁÏ¿ÆÑ§Ó빤³Ì985£¬365·Ö£¬ +8 ²Ä»¯Àî¿É 2026-04-11 10/500 2026-04-12 08:42 by 852137818
[¿¼ÑÐ] 331Çóµ÷¼Á +5 Íõ¹ú˧ 2026-04-11 5/250 2026-04-11 22:56 by Ϫ½§Á÷Ë®
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û