| ²é¿´: 1093 | »Ø¸´: 7 | ||
zhultyÌú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
ÖñÁÖÌýÓê
|
[ÇóÖú]
18-Crown-6-6-31g-calcfc-reopt.gjf£¨b3lyp/6-31+g** 5d opt£©ÇóÖú
|
|
¶Ô18-Crown-6-6-31g½øÐÐÓÅ»¯£¬²»ÊÕÁ² ¶ÔÆä½øÐÐÆµÂÊ·ÖÎö£¬18-Crown-6-6-31g-calcfc£¬Õý³£½áÊøºóÖØÐÂÓÅ»¯ 18-Crown-6-6-31g-calcfc-reopt£¬µ«ÊÇ»¹ÊDz»ÄÜÊÕÁ²£¬ÄÄλÄܰïÏÂæ |
» ²ÂÄãϲ»¶
ÇóÖúÁ¢·½¾§ÌåIn(OH)3µÄCIF¿¨Æ¬
ÒѾÓÐ2È˻ظ´
CSC·Ãѧ²©ºóÏîÄ¿»ñÅú£¬ÍⷽѧУÔÝÍ£ºÏ×÷¸ÃÔõô°ì£¿
ÒѾÓÐ51È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ96È˻ظ´
ÆßàºÀàÎïÖʺϳÉÇóÖú
ÒѾÓÐ0È˻ظ´
[µç×ӽ̲Ä]Ìì½ò´óѧÎïÀí»¯Ñ§£¨µÚÆß°æ£©ÉÏ¡¢Ï²á
ÒѾÓÐ3È˻ظ´
ÒõÀë×Ó½»»»Ä¤µç½â¶þÑõ»¯Ì¼»¹Ô
ÒѾÓÐ0È˻ظ´
·Ö×Ó¶¯Á¦Ñ§Ä£ÄâºÏ×÷ÐèÇó
ÒѾÓÐ2È˻ظ´
¾Å½Ñ§Ôº2026Äê×îи߲ã´ÎÈ˲ÅÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
ÉîÛÚÐÅÏ¢Ö°Òµ¼¼ÊõѧԺ2026Äê½ÌʦÕÐÆ¸¹«¸æ£¨×îУ©
ÒѾÓÐ0È˻ظ´
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖúÔÚ±½×ô¿¨ÒòʵÑéÖÐÓöµ½µÄÎÊÌâ
ÒѾÓÐ13È˻ظ´
ÇóÖú pd/c ¼×Ëáï§Ïõ»ù»¹Ô
ÒѾÓÐ9È˻ظ´
¼¸¾äÖÐÎÄÒëΪӢÎÄ£¬Çë°ïæУ¶Ôһϣ¬ÇóÖú£¡
ÒѾÓÐ1È˻ظ´
Èý¾äÖÐÎÄ£¬·ÒëΪӢÎÄ£¬ÇóÖú£¡
ÒѾÓÐ2È˻ظ´
ÇóÖú£¬ÎÄÏ×Á½¾ä»°µÄ·Òë
ÒѾÓÐ3È˻ظ´
ÇóÖú£¬ÎÄÏ×Á½¾ä»°µÄ·Òë
ÒѾÓÐ3È˻ظ´
ÇóÖúÁ½¾äÖÐÒëÓ¢£¬ÇÆÒ»ÑÛ£¡
ÒѾÓÐ2È˻ظ´
Ò»¾ä»°ÖÐÒëÓ¢£¬ÇóÖú
ÒѾÓÐ1È˻ظ´
ÇóÖúÈóÉ«»ò·ÒëÕªÒª
ÒѾÓÐ2È˻ظ´
¸ß·ÖÇóÖú£ºÈçºÎ¸ø±à¼Ð´email²µ³âÉó¸åÈ˵ÄÉó¸åÒâ¼û
ÒѾÓÐ8È˻ظ´
ÇóÖúÖй«½ÌÓý2012¹ú¿¼×îºóÔ¤²â²ÄÁÏ
ÒѾÓÐ5È˻ظ´
ÇóÖúXRDÊý¾ÝµÄjade·ÖÎö
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿±±¿Æ´ó²ÄÁÏ¿¼²©
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿gaussian03ÔËÐÐÎÊÌâ g03 <cu.gjf>cu.out&
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿PM3ÓÅ»¯µÄ»ù´¡ÉϲÉÓÃ6-31G*Ëãµ¥µãÄܵõ½µÄ½á¹ûÓëPM3ÏÂËãµÃµÄ´óС´ÎÐò²»Ò»ÖÂ
ÒѾÓÐ15È˻ظ´
¡¾ÇóÖú¡¿b3lyp/6-31g*ÓÅ»¯Ê±ÎÞ´íÎóÌáʾÖжÏ
ÒѾÓÐ10È˻ظ´

zhulty
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
ÖñÁÖÌýÓê
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3905.1
- É¢½ð: 258
- ºì»¨: 2
- Ìû×Ó: 3162
- ÔÚÏß: 334.9Сʱ
- ³æºÅ: 875299
- ×¢²á: 2009-10-17
- ÐÔ±ð: GG
- רҵ: Ò©Îﻯѧ

2Â¥2011-05-06 17:31:18
fichte
ͳæ (СÓÐÃûÆø)
- QCÇ¿Ìû: 1
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 64.2
- ºì»¨: 3
- Ìû×Ó: 90
- ÔÚÏß: 218.7Сʱ
- ³æºÅ: 977271
- ×¢²á: 2010-03-21
|
ÓÃopt=tightÔڱʼDZ¾ÉÏËãÁËһϣ¬Ã²ËÆËĸöyesÁË http://www.2shared.com/file/uWwz ... -CALCFC-REOPT3.html |

3Â¥2011-05-08 21:00:03
recoli
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 2547.2
- ºì»¨: 2
- Ìû×Ó: 553
- ÔÚÏß: 92.9Сʱ
- ³æºÅ: 253003
- ×¢²á: 2006-05-20
4Â¥2011-05-09 05:07:01
zhulty
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
ÖñÁÖÌýÓê
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3905.1
- É¢½ð: 258
- ºì»¨: 2
- Ìû×Ó: 3162
- ÔÚÏß: 334.9Сʱ
- ³æºÅ: 875299
- ×¢²á: 2009-10-17
- ÐÔ±ð: GG
- רҵ: Ò©Îﻯѧ
|
ÄãºÃ°¡£¬ÄãÉÏ´«µÄÎļþ²»ºÃÏÂÔØ£¬²»ÖªÄãÄܲ»ÄÜ·¢ÎÒÓÊÏäÀïÒ»·Ý£¬Ð»Ð» wangxingang008@163.com |

5Â¥2011-05-09 10:14:20
fichte
ͳæ (СÓÐÃûÆø)
- QCÇ¿Ìû: 1
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 64.2
- ºì»¨: 3
- Ìû×Ó: 90
- ÔÚÏß: 218.7Сʱ
- ³æºÅ: 977271
- ×¢²á: 2010-03-21

6Â¥2011-05-09 10:22:32
zhulty
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
ÖñÁÖÌýÓê
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3905.1
- É¢½ð: 258
- ºì»¨: 2
- Ìû×Ó: 3162
- ÔÚÏß: 334.9Сʱ
- ³æºÅ: 875299
- ×¢²á: 2009-10-17
- ÐÔ±ð: GG
- רҵ: Ò©Îﻯѧ

7Â¥2011-05-09 10:33:17
fichte
ͳæ (СÓÐÃûÆø)
- QCÇ¿Ìû: 1
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 64.2
- ºì»¨: 3
- Ìû×Ó: 90
- ÔÚÏß: 218.7Сʱ
- ³æºÅ: 977271
- ×¢²á: 2010-03-21
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
zhulty(½ð±Ò+10): Ó¦¸ÃµÄ£¬ºÇºÇ£¬¸Ã˵ллµÄÊÇÎÒ 2011-05-09 10:51:53
|
Orz...ллÄúµÄºÃÒâ... http://www.2shared.com/file/uWwz ... -CALCFC-REOPT3.html |

8Â¥2011-05-09 10:49:47













»Ø¸´´ËÂ¥