Znn3bq.jpeg
²é¿´: 1712  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

noiradoris

гæ (³õÈëÎÄ̳)

[ÇóÖú] CoµÄ¼ÆËãÎÊÌ⣡ÐÂÊÖÇóÖú

±¾È˼ÆËã·½ÃæµÄÐÂÊÖ£¬×î½üÏë×öÒ»ÏÂCoµÄôÊ»ù»¯ºÏÎïµÄ¼ÆË㣬µ«ÊǶÔÓÚCo(CO)3Ò»Ö±ÎÞ·¨µÃµ½ÊÕÁ²½á¹û£¬Çë¸÷λ´óÉñ°ïæ¿´ÏÂÎÊÌâ´¦ÔÚÄÄÀ

gif:# opt  ub3lyp  genecp

    0 2

Co
C                  1              B1
C                  1              B1    2             120.0
C                  1              B1    2             120.0    3              180.0
O                  4              B2   1               180.0   2               0.0
O                  3              B2    1              180.0    2              0.0
O                  2              B2    1              180.0    4             0.0

B1=1.84
B2=1.14

2 3 4 5 6 7 0
6-311G(d)
****
1 0
LANL2DZ
****

1 0
LANL2DZ

ÒòΪһֱÎÞ·¨ÊÕÁ² Ò²Óг¢ÊÔ¹ýÈ¥Ôö´óÑ­»·²½Êý£¬¼õС²½³¤£¬Ìí¼ÓgdiisµÈÓï¾ä µ«ÊÇʼÖÕÎÞ·¨ÊÕÁ² ÎÊÌâ³öÔÚÄÄÀ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

С²Å

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+1 2012-04-28 16:50:20
ûÓп´ÄãµÄ½á¹¹£¬µ«ÊÇÓÐÒ»¸ö·½·¨ÊÇ¿ÉÒÔ³¢ÊԵģ¬ ÏÈÓýÏСµÄ»ù×éÓÅ»¯Ò»±é£¬ÔÚÓÅ»¯½á¹ûÉÏ ÔÚÓÃÄãÏÖÔڵĻù×éÓÅ»¯
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
4Â¥2012-04-28 15:59:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

Ò»ÆðÀ´»¯Ñ§

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¿ÉÒÔ¿´¿´ÄãµÄÊä³öÎļþ²»£¿Òª²»Ã»·¨½â¾ö¡£¡£¡£¡£¡£
´ó¼Ò¶à¶à½»Á÷
2Â¥2012-04-28 14:48:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

noiradoris

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by Ò»ÆðÀ´»¯Ñ§ at 2012-04-28 14:48:09:
¿ÉÒÔ¿´¿´ÄãµÄÊä³öÎļþ²»£¿Òª²»Ã»·¨½â¾ö¡£¡£¡£¡£¡£

Error termination request processed by link 9999.
Error termination via Lnk1e in

Maximum Force            0.058108     0.000450     NO
RMS     Force            0.033504     0.000300     NO
Maximum Displacement     0.000923     0.001800     YES
RMS     Displacement     0.000545     0.001200     YES
Predicted change in Energy=-1.203569D-02
Optimization stopped.
    -- Number of steps exceeded,  NStep=  25
    -- Flag reset to prevent archiving.

֮ǰÓÐÊÔ¹ýÌí¼Ómaxclcye=300 opt=gdiisÓï¾ä µ«ÊÇÒ²²»ÄÜÕý³£ÊÕÁ²
3Â¥2012-04-28 15:02:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

noiradoris

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by jiewei at 2012-04-28 15:59:53:
ûÓп´ÄãµÄ½á¹¹£¬µ«ÊÇÓÐÒ»¸ö·½·¨ÊÇ¿ÉÒÔ³¢ÊԵģ¬ ÏÈÓýÏСµÄ»ù×éÓÅ»¯Ò»±é£¬ÔÚÓÅ»¯½á¹ûÉÏ ÔÚÓÃÄãÏÖÔڵĻù×éÓÅ»¯

ÎÒ×ʼÓÐÓÃ3-21GÈ¥ÓÅ»¯ ÎÞ·¨ÊÕÁ² ×îºóµÄ¼ü³¤´óÖÂÍ£ÔÚ1.9

È»ºóÓÃ6-311GÓÅ»¯ Ò²ÊÇÎÞ·¨ÊÕÁ² ×îºóµÄ¼ü³¤Í£ÁôÔÚ1.7£¿

ÎÒÊǰ´ÕÕÎÄÏ×Éϸø³öµÄ¼ü³¤È¥ÓÅ»¯µÄ ×ʼûÓй̶¨¼ü½ÇºÍ¶þÃæ½Ç ÎÞ·¨ÊÕÁ² ºóÀ´¹Ì¶¨ÁËÒ²ÎÞ·¨ÊÕÁ²

ÕæÐIJ»ÖªµÀÎÊÌâ³öÔÚÄÄÀï
5Â¥2012-04-28 19:56:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +8 Yin DY 2026-04-08 8/400 2026-04-11 12:32 by zhq0425
[¿¼ÑÐ] 312Çóµ÷¼Á +5 Àîºè·É·É 2026-04-06 5/250 2026-04-11 11:59 by Delta2012
[¿¼ÑÐ] ¼ÆËã»ú22408 281·Ö£¬Çóµ÷¼Á +4 17715607211 2026-04-06 4/200 2026-04-11 11:57 by Delta2012
[¿¼ÑÐ] 297Çóµ÷¼Á +13 ORCHID1 2026-04-10 14/700 2026-04-11 11:36 by flapl
[¿¼ÑÐ] 267Çóµ÷¼Á +3 Ò»¸öÒ¶×Ózsw 2026-04-05 4/200 2026-04-11 11:23 by zhq0425
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤329·ÖÇóµ÷¼Á +16 Ò¶zilin 2026-04-10 16/800 2026-04-11 11:04 by may_ÐÂÓî
[¿¼ÑÐ] Çóµ÷¼Á +6 archer.. 2026-04-09 8/400 2026-04-11 10:55 by zhq0425
[¿¼ÑÐ] 368Çóµ÷¼Á +3 17385968172 2026-04-10 3/150 2026-04-10 20:12 by µç×Ӱµ±ë
[¿¼ÑÐ] 301Çóµ÷¼Á +5 149. 2026-04-10 5/250 2026-04-10 15:45 by ²ñС°×
[¿¼ÑÐ] »·¾³×¨Ë¶µ÷¼Á +16 »á˵»°µÄÖâ×Ó 2026-04-06 16/800 2026-04-10 10:30 by asy1wn
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +16 ·³ÕСç÷ 2026-04-05 16/800 2026-04-10 08:08 by kangsm
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] 334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 09:28 by wdyheheeh
[¿¼ÑÐ] 316Çóµ÷¼Á +4 15318418673 2026-04-07 4/200 2026-04-07 22:12 by hemengdong
[¿¼ÑÐ] µ÷¼Á +4 mcbbc 2026-04-06 5/250 2026-04-07 12:33 by upczlm1989
[¿¼ÑÐ] 287·ÖÇóµ÷¼Á ÓÐרÀû¹ú½±Ò»Ö¾Ô¸¹þ¹¤´ó085406 +6 °×Ò׳½ 2026-04-06 7/350 2026-04-06 22:46 by 875465
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +6 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 7/350 2026-04-06 18:54 by macy2011
[¿¼ÑÐ] 307Çóµ÷¼Á +3 ËùÄî¼°ËùÍû 2026-04-06 3/150 2026-04-06 17:30 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 326Çóµ÷¼Á +3 ¹ËÈô¸¡Éú 2026-04-05 3/150 2026-04-05 18:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û