²é¿´: 1355  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

liuyusuc

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

liuyusuc

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2010-12-31 22:51:06
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

linzhongaiguo

Í­³æ (ÕýʽдÊÖ)


Õâ¸öÐèÒªNBO 5.0 Èí¼þµÄ

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
liuyusuc(½ð±Ò+1):¶àлÄúµÄ»Ø¸´ 2010-12-31 22:49:03
Õâ¸öÐèÒªNBO 5.0 Èí¼þµÄ
2Â¥2010-12-26 22:03:25
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fooo

½ð³æ (ÕýʽдÊÖ)


¡ï
liuyusuc(½ð±Ò+1):лл²ÎÓë
ͬÎÊ£¬Çó´ð°¸¡£
ÒýÓûØÌû:
Originally posted by liuyusuc at 2010-12-31 22:51:06:
ÄÇôÄܾßÌåÎÊһϣ¬ÔÚNBO5.0ÉϾßÌåÊÇÈçºÎʵÏÖMorokumaÄÜÁ¿·Ö½â£¿ÄÜ˵¾ßÌåµãÂ𣬸ոսӴ¥Õâ·½Ãæ£¬Ï£ÍûÄܹ»µÃµ½ÄúµÄ°ïÖú£¡

4Â¥2011-01-01 06:37:47
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
liuyusuc(½ð±Ò+1):лл²ÎÓë
liuyusuc(½ð±Ò+2):¶àлÄúµÄ°ï棡£¡£¡ 2011-01-01 18:01:59
ÒýÓûØÌû:
Originally posted by liuyusuc at 2010-12-26 18:31:20:
Çë´ó¼Ò°ï°ï棬MorokumaÄÜÁ¿·Ö½âÊÇÈçºÎ¼ÆË㻯ѧ¼üµÄÀë×ÓÐԵģ¬ÊÇ·ñÓÐÏà¹ØµÄÎÄÏ×£¬ÄÜ·ñ·ÖÏíÒ»ÏÂÁË£¬Ð»Ð»ÄúµÄ°ïÖú£¡

×î³õµÄMorokumaÄÜÁ¿·Ö½â·½·¨Ö»ÄÜÓÃÓڱտDzãHFÀíÂÛ¡£µ«ADF³ÌÐòÒѾ­°ÑËüÍÆ¹ãµ½±Õ¿Ç²ã/¿ª¿Ç²ãµÄDFTÀíÂÛ¼¶±ð¡£Èç¹ûÄãÊÖÍ·ÓÐADF³ÌÐò£¬¿ÉÒԲο¼ÕâÆªÎÄÕ£º

Structure and Bonding, Vol 106, Optical Spectra and Chemical Bonding in Inorganic Compounds, p.187-p.189

µç×Ӱ棺
http://www.filesonic.com/file/54 ... ganic_Compounds.pdf

ÁíÍâÒ»Öַֽⷽ·¨¡£Èç¹ûÄãÂòÁËNBO 4.x»ò5.x£¬¿ÉÒÔÖ¸¶¨NRT¹Ø¼ü´Ê¡£µ«ÊǶÔһЩ¸´ÔÓÌåϵ¾­³£»á±¨´íÖÕÖ¹¡£
5Â¥2011-01-01 09:50:43
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 292Çóµ÷¼Á +8 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 9/450 2026-03-26 12:21 by ÕÅ¿­Ê®°ËºÅ
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +5 18419759900 2026-03-25 5/250 2026-03-26 12:12 by ССÂóƬ
[¿¼ÑÐ] 291 Çóµ÷¼Á +7 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 8/400 2026-03-26 11:25 by AlenQIN.
[¿¼ÑÐ] ²ÄÁϵ÷¼Á 5+3 ÏëÒªÒ»ºøÌÒ»¨Ë® 2026-03-25 8/400 2026-03-26 09:51 by ÍõСǷi
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] Çóµ÷¼Á323²ÄÁÏÓ뻯¹¤ +4 1124361 2026-03-24 4/200 2026-03-25 11:19 by shulmg
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +10 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 11/550 2026-03-25 10:23 by userper
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸ ±¾¿Æ ±±¿Æ´ó »¯Ñ§ 343 +4 13831862839 2026-03-24 5/250 2026-03-25 09:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085601Çóµ÷¼Á×Ü·Ö293Ó¢Ò»Êý¶þ +3 ¸ÖÌú´óÅÚ 2026-03-24 3/150 2026-03-24 22:03 by bingxueer79
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-24 5/250 2026-03-24 15:46 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] Ò»Ö¾Ô¸¹ú¿Æ¹ý³ÌËù081700£¬274Çóµ÷¼Á +3 ÈýË®ÑÐ0Ë®Á¢·½ 2026-03-23 3/150 2026-03-23 23:11 by MajorWen
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ALULU4408 2026-03-23 3/150 2026-03-23 19:04 by macy2011
[¿¼ÑÐ] 336Çóµ÷¼Á +4 ÊÕµ½VS 2026-03-20 4/200 2026-03-23 19:02 by macy2011
[ÂÛÎÄͶ¸å] ¼±·¢ºËÐÄÆÚ¿¯ÂÛÎÄ +3 ÏÍ´ïÎʽò 2026-03-23 5/250 2026-03-23 17:13 by ÃÃ×Ó²»ºÃÈÇ
[¿¼ÑÐ] 315·Ö£¬³ÏÇóµ÷¼Á£¬²ÄÁÏÓ뻯¹¤085600 +3 13756423260 2026-03-22 3/150 2026-03-22 20:11 by edmund7
[¿¼ÑÐ] 275Çóµ÷¼Á +6 shansx 2026-03-22 8/400 2026-03-22 15:27 by barlinike
[¿¼ÑÐ] 266Çóµ÷¼Á +3 ÍÛºôºßºôºß 2026-03-20 3/150 2026-03-21 16:46 by barlinike
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] 329Çóµ÷¼Á +9 ÏëÉÏѧ߹߹ 2026-03-19 9/450 2026-03-20 22:01 by luoyongfeng
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û