Znn3bq.jpeg
²é¿´: 1331  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zzti314

Òø³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿¹ý¶É̬ѰÕÒ¡¢ÓÅ»¯³ö´í£¬ÇóÖú£¡

±¾ÈËÔÚ¼ÆËãHg+Cl=>HgClµÄ·´Ó¦£¬Ñ°ÕÒ²¢ÓÅ»¯¹ý¶É̬ʱ³öÏÖÒÔÏ´íÎóÖжÏ


ËùÓóÌÐò±àдÈçÏ£º
%mem=500mb
%chk=Hg+cl¡úHgcl
# mp2/genecp opt=(Ts,calcfc) freq scfcyc=500

Ts of Hg+cl¡úHgcl reactants

0 2
Hg
Cl 1 2.3835

Cl 0
6-311++G(3df,3pd)
****
Hg 0
sdd
****

Hg 0
sdd
»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
¡ï
zzti314(½ð±Ò+1):лл°ïÖú ¼ÓÕâ¸ö´ÊʲôÒâË¼ÄØ 2010-11-19 10:24:16
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-11-20 10:13:56
opt=(Ts,noeigentest,calcfc)
5Â¥2010-11-19 09:00:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

zzti314

Òø³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by manson1998 at 2010-11-18 17:11:04:
¼ÓÉÏnoeigentest

¼ÓÔÚʲôλÖÃÄØ£¿ÎÒÊdzõѧ²»ÊǺܶ® ¶àлָµã
3Â¥2010-11-18 19:35:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jin912

ľ³æ (ÖøÃûдÊÖ)


zzti314(½ð±Ò+1): 2011-04-25 16:57:57
ÒýÓûØÌû:
Originally posted by zzti314 at 2010-11-18 19:35:11:



¼ÓÔÚʲôλÖÃÄØ£¿ÎÒÊdzõѧ²»ÊǺܶ® ¶àлָµã

¼ÓÔÚopt=noeigentest
4Â¥2010-11-18 20:50:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
zzti314(½ð±Ò+1):лл ±¾Õ÷ÖµµÄÎÊÌâ²»³öÏÖÁË ÏÖÔÚÖÕÖ¹ÔÚ801Ä£¿é£¨Ë«µç×Ó»ý·Ö£©¡£ 2010-11-20 10:08:51
²»×ö±¾Õ÷ÖµµÄ²âÊÔ£¬ÒòΪÔÚ×ö¹ý¶É̬ʱÓÐʱºò»á³öÏÖ±¾Õ÷Öµ²âÊԵĴíÎó¶øÖÕÖ¹µÄÂé·³¡£
6Â¥2010-11-19 10:38:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 366Çóµ÷¼Á +9 ²»ÖªÃûµÄСئ 2026-04-11 9/450 2026-04-13 01:19 by ÐÒÃâ ..
[¿¼ÑÐ] ²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð +29 xaw. 2026-04-11 30/1500 2026-04-13 00:20 by 1005715100
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶294·Ö£¬Çóµ¼Ê¦ÊÕÁô +12 yzyzx 2026-04-12 12/600 2026-04-13 00:08 by solbeg
[¿¼ÑÐ] ²ÄÁÏÏà¹Ø×¨Òµ344Çóµ÷¼ÁË«·Ç¹¤¿ÆÑ§Ð£»ò¿ÎÌâ×é +9 hualkop 2026-04-12 9/450 2026-04-12 22:41 by kyle12138
[¿¼ÑÐ] Ò»Ö¾Ô¸085502£¬267·ÖÇóµ÷¼Á +14 ÔÙæҲҪ³Ô·¹°¡ 2026-04-08 15/750 2026-04-12 22:33 by fqwang
[¿¼ÑÐ] 272·Ö²ÄÁÏ×ÓÇóµ÷¼Á +40 Loy0361 2026-04-10 52/2600 2026-04-12 19:23 by laoshidan
[¿¼ÑÐ] 290Çóµ÷¼Á +14 ¿Â»´È» 2026-04-12 16/800 2026-04-12 19:22 by dan_wang
[¿¼ÑÐ] 310Çóµ÷¼Á +13 666ÕæºÃ 2026-04-11 14/700 2026-04-12 16:48 by 1005715100
[¿¼ÑÐ] 086000µ÷¼Á +6 Ê®Æßsa 2026-04-07 6/300 2026-04-12 11:05 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] 303Çóµ÷¼Á +14 SereinQ 2026-04-10 15/750 2026-04-11 20:43 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 0854µ÷¼Á +8 950824he@ 2026-04-09 8/400 2026-04-11 10:11 by zhq0425
[¿¼ÑÐ] 22408 327·ÖÇóµ÷¼Á +4 ÔÏ·çkon 2026-04-10 4/200 2026-04-11 09:51 by Öí»á·É
[¿¼ÑÐ] 314Çóµ÷¼Á +18 xhhdjdjsjks 2026-04-09 19/950 2026-04-10 18:53 by HPUCZ
[¿¼ÑÐ] 284Çóµ÷¼Á +7 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 7/350 2026-04-09 18:59 by haironglove
[¿¼ÑÐ] Çó»úеר˶297µÚ¶þÅúµ÷¼Á +5 ʰÆâ12¡£ 2026-04-08 5/250 2026-04-09 16:43 by Ôʵ±ÊʶÈ
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +13 ÏàÐűػá¹ââÍòÕ 2026-04-06 16/800 2026-04-09 13:54 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] 281Çóµ÷¼Á +10 Ò¬×ÓÄ¢¹½ 2026-04-06 10/500 2026-04-08 11:43 by zzucheup
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϿƴóÉúÎïѧ297·Ö£¬Çóµ÷¼ÁÍÆ¼ö +8 Y-yyusx 2026-04-06 9/450 2026-04-07 19:38 by biomichael
[¿¼ÑÐ] 081200-11408-367ѧ˶Çóµ÷¼Á +4 1_2_3111 2026-04-06 4/200 2026-04-07 08:13 by jp9609
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û