²é¿´: 568  |  »Ø¸´: 4

a-b-c

Ìú³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿ÎÊ´ó¼ÒһϣºÏÂÃæµÄ³ÌÐòµÄһЩÊý¾Ý´ÓÄÄÀ´µÄ лл

%chk=TS
%mem=6MW
%nproc=1
# b3lyp/lanl2dz

energy calculation of TS

0 1
Hg
Cl 1 2.452
O  2 2.654  1 175.9
H  3 1.017  2 80.54 1 0.32

ÆäÖÐ
Cl 1 2.452
O  2 2.654  1 175.9
H  3 1.017  2 80.54 1 0.32
ÕâÖеÄÊý¾Ý´ÓÄÄÀ´µÄ°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

ykwang

½ð³æ (ÕýʽдÊÖ)


a-b-c(½ð±Ò+1): 2010-11-18 12:20:11
ÓÃGaussView´î½¨ºÃ·Ö×ÓÄ£ÐͺóGaussView×Ô¶¯¼ÆËã³öÀ´µÄ¡£
2Â¥2010-11-17 16:42:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

a-b-c

Ìú³æ (СÓÐÃûÆø)


ллÄã°¡

ÒýÓûØÌû:
Originally posted by ykwang at 2010-11-17 16:42:55:
ÓÃGaussView´î½¨ºÃ·Ö×ÓÄ£ÐͺóGaussView×Ô¶¯¼ÆËã³öÀ´µÄ¡£

лл
3Â¥2010-11-18 12:21:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hexinchem

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¿ÉÒԲ飬¿ÉÒÔ×Ô¼ºÊäÈ룬Óв»Í¬ÊäÈ뷽ʽ£¬»¹ÓÐÂ¥ÉÏyÉñËù˵~
4Â¥2010-11-18 13:23:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

LuPeng5366

гæ (ÖøÃûдÊÖ)


Gaussian View
5Â¥2010-11-18 13:43:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ a-b-c µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿ÎÌâ×é½ÓÊÕ²ÄÁÏÀàµ÷¼ÁÑо¿Éú +4 gaoxiaoniuma 2026-02-28 6/300 2026-03-02 22:29 by gaoxiaoniuma
[¿¼ÑÐ] 290·Ö²ÄÁϹ¤³Ì085601Çóµ÷¼Á Êý¶þÓ¢Ò» +8 llx0610 2026-03-02 9/450 2026-03-02 22:09 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085602»¯Ñ§¹¤³Ì350£¬µ÷¼Á£¬ÓÐûÓÐ211µÄ +4 ÀûºÃÀûºÃ. 2026-03-02 7/350 2026-03-02 21:46 by sunny81
[¿¼ÑÐ] »¯¹¤335Çóµ÷¼Á +3 ÃþÃþèèͷ 2026-03-02 3/150 2026-03-02 20:55 by ƽ·²µÄÆßÔÂ
[¿¼ÑÐ] Àíѧ£¬¹¤Ñ§£¬Å©Ñ§µ÷¼Á£¬ÉÙ×ßÍä·£¬ÕâÀï»¶Ó­Äú£¡ +5 likeihood 2026-03-02 8/400 2026-03-02 20:39 by ji493940045
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶283Çóµ÷¼Á 5+5 £¬£¡£¿ 2026-03-02 7/350 2026-03-02 20:27 by hypershenger
[¿¼ÑÐ] 306·Ö²ÄÁϵ÷¼Á +5 chuanzhu´¨Öò 2026-03-01 6/300 2026-03-02 19:51 by ÕÅÏþ·¼0105
[¿¼ÑÐ] 0805×Ü·Ö292£¬Çóµ÷¼Á +10 »ÃÏëÖ®éä 2026-03-01 10/500 2026-03-02 19:51 by zhukairuo
[¿¼²©] ³ÏÕÐũҵ²©Ê¿ +3 ÐÄÐÀÏòÈÙ 2026-02-28 3/150 2026-03-02 13:33 by ʱ¼ä²»¹·
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤328Çóµ÷¼Á +3 ¡££¬¡££¬¡££¬¡£i 2026-03-02 3/150 2026-03-02 13:09 by houyaoxu
[¿¼ÑÐ] 291 Çóµ÷¼Á +3 »¯¹¤2026½ì±ÏÒµÉ 2026-03-02 3/150 2026-03-02 12:55 by houyaoxu
[¿¼ÑÐ] ¹þ¹¤´ó¼ÆËã»úÁõ„ÂÍŶÓÕÐÉú +4 hit_aiot 2026-03-01 6/300 2026-03-02 11:53 by Ò»ÉùÎʺÃ
[¿¼ÑÐ] 295Çóµ÷¼Á +8 19171856320 2026-02-28 8/400 2026-03-02 11:19 by yuchj
[¿¼ÑÐ] 281Çóµ÷¼Á +5 2026¼ÆËã»ú_³ÏÐÄ 2026-03-01 8/400 2026-03-02 11:05 by Íô£¡£¿£¡
[¿¼ÑÐ] 284Çóµ÷¼Á +10 ÌìÏÂŸß 2026-02-28 11/550 2026-03-02 11:03 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 275Çóµ÷¼Á +3 L-xin? 2026-03-01 6/300 2026-03-02 10:22 by ÈÈÇéɳĮ
[»ù½ðÉêÇë] ±¾×ÓдÍêÁË£¬¸øDSÐֵܿ´ÁË£¬µÃÁË92·Ö +3 Doma 2026-03-01 7/350 2026-03-02 00:00 by jnzsy
[¿¼ÑÐ] 307Çóµ÷¼Á +5 wyyyqx 2026-03-01 5/250 2026-03-01 15:21 by Fff-1
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ÂüÊâ2266 2026-02-28 7/350 2026-03-01 15:14 by wjLi2017
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +3 ¼òľChuFront 2026-03-01 3/150 2026-03-01 14:27 by zzxw520th
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û