±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 719  |  »Ø¸´: 12
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

[½»Á÷] ¡¾ÇóÖú¡¿ÎªÊ²Ã´gaussian03w E01 ʹÓÃsleazy¾Í³ö´í£¿

Ô­À´Ê¹ÓÃgaussian03w B01 °æµÄʱºòûÎÊÌ⣬ÓÃE01°æÎªÊ²Ã´³ö´í£¿°ÑËüÈ¥µô¾Í¿ÉÒÔ˳ÀûÖ´ÐС£Çó´óÏÀÃǰïÎÒ¿´¿´ÊäÈë´íÔÚÄÄ£¿ÊäÈëÎļþ
% mem=96Mb
#B3LYP/6-31g(d),scf=(maxcyc=500,xqc,sleazy),opt=(maxcycle=650),nosymm

Opt job

0 1
Al            1.936457            0.886786            0.873761
Al            0.887211            1.284802           -1.694369
Al            0.915452           -1.522130            1.851198
Al           -1.886917            1.537744           -1.477159
Al           -0.753197           -2.508860           -0.107145
Al           -0.217533            2.628382            0.481785
Al           -2.808564           -0.871268           -0.499831
Al           -1.858092           -1.268364            2.097936
Al           -2.562126            1.297727            1.231929
Al            1.591297           -1.281601           -0.857531
Al           -0.767657           -0.883147           -2.203832
Al           -0.203467            0.899693            2.678255
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

¼±ËÀÈËÁË£¬µ½µ×ÄÄÀïµÄÎÊÌ⣿»¹ÊÇûÈ˻ش𰡣¿×Ô¼ºÔÙ¶¥Ò»ÏÂ
6Â¥2010-03-12 17:09:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

×Ô¼º¶¥Ò»Ï£¬Ã»ÈËÅöµ½¹ýÕâÖÖÎÊÌâô£¿
2Â¥2010-03-09 14:35:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

×Ô¼ºÔÙ¶¥Ò»Ï£¬ÃâµÃ³Áµ×£¿Äĸö´óÏÀÄܸø°³ËµËµÔõô»ØÊ£¿
3Â¥2010-03-10 08:38:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

Ôΰ¡£¬»¹ÊÇûÈ˻ش𣿣¿
4Â¥2010-03-10 15:14:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁϹ¤³Ì302·ÖÇóµ÷¼Á +7 zyxÉϰ¶£¡ 2026-04-04 7/350 2026-04-05 13:52 by imissbao
[¿¼ÑÐ] 346·ÖµÄÉúÎïÓëÒ½Ò©08600Çóµ÷¼Á +5 ³£ÓêÑôÉϰ¶ 2026-04-05 6/300 2026-04-05 13:42 by imissbao
[¿¼ÑÐ] 085602µ÷¼Á ³õÊÔ×Ü·Ö335 +7 19123253302 2026-04-05 7/350 2026-04-05 13:26 by lbsjt
[¿¼ÑÐ] 081700»¯Ñ§¹¤³ÌÓë¼¼Êõ Ò»Ö¾Ô¸Öк£Ñó 323 Çóµ÷¼ÁѧУ +16 ÅûÐÇºÓ 2026-04-03 16/800 2026-04-05 09:00 by dick_runner
[¿¼ÑÐ] 322Çóµ÷¼Á£ºÒ»Ö¾Ô¸ºþÄÏ´óѧ ²ÄÁÏÓ뻯¹¤£¨085600£©£¬ÒѹýÁù¼¶¡£ +16 XXСµË 2026-03-29 18/900 2026-04-05 08:20 by gaoxiaoniuma
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +23 ²×º£ÇáÖÛe 2026-04-02 27/1350 2026-04-04 21:52 by laoshidan
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 ÎâèùÓ±£¡ 2026-04-03 11/550 2026-04-04 09:56 by ССÊ÷2024
[¿¼ÑÐ] 26µ÷¼Á 086003 +6 ʧ»îµÄϸ°û 2026-04-04 6/300 2026-04-04 09:50 by zhangdingwa
[¿¼ÑÐ] »¯¹¤µ÷¼Á303·Ö£¬¹ýËļ¶ +28 ÆÜÎà´ý·ç 2026-04-02 28/1400 2026-04-03 21:40 by qlm5820
[¿¼ÑÐ] 338Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-03 4/200 2026-04-03 16:39 by lijunpoly
[¿¼ÑÐ] 321Çóµ÷¼Á +17 y-yh 2026-04-01 20/1000 2026-04-03 12:57 by y-yh
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-02 11/550 2026-04-02 20:16 by yulian1987
[¿¼ÑÐ] »·¾³¹¤³Ì297·ÖÇóµ÷¼ÁÒ»Ö¾Ô¸º¼¸ßÔº +15 GENJIOW 2026-03-31 16/800 2026-04-02 17:56 by cyh¡ª315
[¿¼ÑÐ] 285Çóµ÷¼Á +14 AZMK 2026-04-02 14/700 2026-04-02 15:54 by ÉϾÅÌìÀ¿Ô£¨ºÃÔ
[¿¼ÑÐ] 377Çóµ÷¼Á +3 RASKIN 2026-04-02 3/150 2026-04-02 09:45 by zzchen2000
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿ÐÂÄÜÔ´²ÄÁϱ¾¿Æ£¬Ò»Ö¾Ô¸211£¬³õÊÔ321 +6 Çóµ÷¼ÁѧУ£¬ 2026-04-02 6/300 2026-04-02 09:41 by Çç¿Õ210210
[¿¼ÑÐ] °²È«¹¤³Ì 285 Çóµ÷¼Á +3 Xinyu56 2026-04-01 4/200 2026-04-01 21:50 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] ʳƷѧ˶362Çóµ÷¼Á +3 xuanxianxian 2026-04-01 3/150 2026-04-01 21:05 by °¡Àî999
[¿¼ÑÐ] 301Çóµ÷¼Á +8 axibli 2026-04-01 8/400 2026-04-01 09:51 by ÎҵĴ¬Îҵĺ£
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û