²é¿´: 2304  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

tiechong

½ð³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÌÖÂÛ¡¿ÓÐûÓÐËãpi-pi×÷ÓñȽϿ¿Æ×µÄ·ºº¯

×î½üÓÃLC-corrected DFTÖ®ÀàµÄ·ºº¯ ±È½Ï¼¸¸öÒì¹¹ÌåµÄÄÜÁ¿£¬ È«¶¼¹ÒÁË

²¹³äһϣ¬ ÊÇ´ó·¼Ïã»·Ö®¼äµÄpi-pi×÷Óã¬Õâ¸öÓ¦¸Ã±È·¶µÂ»ªÁ¦ÂÔÇ¿µÄ,¾àÀëÒª½üÒ»µã

[ Last edited by tiechong on 2011-4-17 at 03:30 ]
»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

recoli

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï
375642546(½ð±Ò+3): 2011-04-17 19:26:16
tiechong(½ð±Ò+1): MP2Ëã²»¶¯°¡£¬100À´¸öÔ­×Ó 2011-04-19 10:25:45
tiechong(½ð±Ò+3): 2011-04-19 10:25:57
ΪʲôҪÇóÔ¶³Ì×÷ÓúÃÄØ£¿ÎÒ¶ÔdftÁ˽ⲻÊǷdz£¶à£¬µ«ÊÇÓ¡ÏóÖÐÒªÇóÔ¶³Ì×÷ÓúÃÊÇΪÁ˸üºÃµÄ×öTDDFT°É£¬ÏñCAMB3LYPÒÔ¼°LCУÕýµÈµÈ¡£

±È½ÏÒì¹¹ÌåµÄÄÜÁ¿£¬ÊDz»ÊÇ¿ÉÒÔ¿¼ÂÇÔö¼ÓvdwУÕý£¿ÒªÊÇ·Ö×Ó²»´ó£¬¿¼ÂÇË«ÔÓ»¯·ºº¯£¿»òÕßMP2£¿
6Â¥2011-04-16 17:59:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

ÔúÎ÷Åí´ë

Í­³æ (³õÈëÎÄ̳)


tiechong(½ð±Ò+3): 2011-04-19 10:24:26
É¢Éä½ÃÕý·ºº¯£¿

²»ÖªµÀÄã˵µÄ³¤³Ì×÷ÓýÃÕý·ºº¯£¬ÊÇÄÄЩ£¿ÕâЩ·ºº¯Í¨³£ÓÃÓÚ²úÉú±È½ÏºÃµÄÍâ²ã¹ìµÀ¡£µ«¶Ô×ÜÄÜÁ¿²¢²»½ÃÕý£¬ÉõÖÁ¼ÆËã×ÜÄÜÁ¿»¹ÊÇʹÓÃÔ­À´µÄ·ºº¯¡£

[ Last edited by ÔúÎ÷Åí´ë on 2011-4-16 at 10:01 ]
2Â¥2011-04-16 09:59:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
tiechong(½ð±Ò+2): 2011-04-19 10:24:52
Õâ¸öÔÚÎÒÃÇÁ¿×Ó°æ¿éµÄ "GaussianFAQʵ¼ù°æ£¨V27.01£©¡¾¼æÔÚÏß´ðÒÉ¡¿"ÀïµÄÔõÑùÑ¡Ôñ·ºº¯£¬ÔõÑùÑ¡Ôñ»ù×éÓÐÏêϸµÄ½²½â
3Â¥2011-04-16 12:52:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qzhaosdu

½ð³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
375642546: 2011-04-17 10:43:19
375642546(½ð±Ò+3): 2011-04-17 19:26:07
tiechong(½ð±Ò+4): 2011-04-19 10:25:01
Òì¹¹ÌåµÄÏà¶ÔÄÜÁ¿DFTËã²»×¼µÄ£¬Äã¿ÉÒÔ¿´¿´ÕâÆªÎÄÕÂ
Angew. Chem. Int. Ed. 2006, 45, 4460 ¨C4464
4Â¥2011-04-16 15:53:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á +5 204818@lcx 2026-03-17 5/250 2026-03-17 17:27 by Little-xue
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +5 yangfz 2026-03-17 5/250 2026-03-17 17:01 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +6 ¿×Ö¾ºÆ 2026-03-12 11/550 2026-03-17 14:41 by ÖÜÖÛÖÛ77
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +7 Çñgl 2026-03-11 8/400 2026-03-17 09:36 by ŬÁ¦Ñ§Ï°×¬²ÊÀñ
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[¿¼ÑÐ] 341Çóµ÷¼Á +4 ·¬ÇÑÍ·--- 2026-03-10 4/200 2026-03-13 23:12 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶288·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +4 ÔÚ¼ÒÏëÄã 2026-03-11 4/200 2026-03-13 22:49 by JourneyLucky
[¿¼ÑÐ] 337Ò»Ö¾Ô¸»ªÄÏÀí¹¤0805²ÄÁÏÇóµ÷¼Á +7 mysdl 2026-03-11 9/450 2026-03-13 22:43 by JourneyLucky
[¿¼ÑÐ] 336Çóµ÷¼Á +6 Iuruoh 2026-03-11 6/300 2026-03-13 22:06 by JourneyLucky
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼ÁÇóÊÕÁô¡¿ +3 Ceciilia 2026-03-11 3/150 2026-03-13 20:18 by JourneyLucky
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[¿¼ÑÐ] 321Çóµ÷¼Á£¨Ê³Æ·/ר˶£© +3 xc321 2026-03-12 6/300 2026-03-13 08:45 by xc321
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û