±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1046  |  »Ø¸´: 15
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ggdh

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿ËãH¼üµÄ·ºº¯ÓÐÄÄЩ

ʲô·ºº¯ËãH¼ü±È½Ï×¼°¡£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zpppanda111

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 13:59
ggdh(½ð±Ò+1,VIP+0): 12-12 20:29
ÏÖÔÚ¶ÔdftËãÇâ¼ü´æÔÚÖÊÒÉ£¬³£ÓõÄÊÇb3lyp£¬²»¹ýmp2ÊÇ×îºÃÑ¡Ôñ
3Â¥2009-12-12 09:44:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 16 ¸ö»Ø´ð

recoli

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 09:57
ggdh(½ð±Ò+2,VIP+0): 12-12 20:29
ggdh(½ð±Ò+1,VIP+0): 12-12 20:29
01ÄêµÄһƪJCP˵PW91·ºº¯±íÏÖ»¹²»´í¡£µ±È»DFTµÄ벡¾ÍÊDz»Ò»¶¨Äܹ»Í¨¹ýÔö´ó»ù×éÀ´ÏµÍ³¸Ä½ø¼ÆËã½á¹ûµÄ¾«¶È¡£µ½ÏÖÔÚÒѾ­³öÀ´Á˸ü¶à¸üºÃµÄ·ºº¯£¬»¹ÓÐDFT-D·½·¨µÈ£¬PW91¿ÉÄܾͲ»ÊÇ×î¼ÑÑ¡ÔñÁË¡£

J. Chem. Phys. 114, 3949 (2001)

Interaction energies of van der Waals and hydrogen bonded systems
calculated using density functional theory: Assessing the PW91 model

The present study shows that DFT using the PW91 functional
is potentially useful for the evaluation of nonbonded
interactions. This is certainly true for hydrogen bonded systems
where the error in the computed binding energy is well
below 20% in the worst case.

The basis set dependence of the DFT interaction energies
using the PW91 functional is relatively small, being in
the range of 20%. The basis set dependence of the interaction
energies of the hydrogen bonded systems is less than 7% ~or
less than 0.5 kcal/mol! in the worst case, if the cc-pVTZ and
larger basis sets are used. However, in contrast to the wave
function methods, an improvement of the basis set does not
necessarily lead to an improvement of the result.
2Â¥2009-12-12 05:25:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï ¡ï
yjcmwgk(½ð±Ò+1,VIP+0): 12-12 13:59
ggdh(½ð±Ò+1,VIP+0):1 12-12 20:29
¿´¹ýһЩÎÄÏ×£¬ºÃÏñ³£ÓõÄB3LYP¶ÔÇâ¼ü¼ÆË㻹²»´í£¬²»¹ý¶Ô´¿van der WaalsºÃÏñ²»Ì«ÀíÏ룬MP¼ÆËãÄܸü¾«È·Ð©°É£¬ºÃÏñºÄ»úʱ
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
4Â¥2009-12-12 09:56:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

²»ºÃÒâ˼£¬µçÄÔÓеãÂý£¬Öظ´ÁË
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
5Â¥2009-12-12 10:00:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£´ó0705Çóµ÷¼Á +3 éÙʮһ 2026-04-02 4/200 2026-04-05 00:05 by chongya
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +11 ¹þ¹þ¹þºðºðºð¹þ 2026-04-02 11/550 2026-04-04 23:37 by ÓÀ×ÖºÅ
[¿¼ÑÐ] 323Çóµ÷¼Á +8 Àî¼ÑÀÖ1 2026-04-04 8/400 2026-04-04 22:26 by hemengdong
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 22:08 by à£à£à£0119
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á£¬326·Ö +6 Áõīī 2026-04-04 6/300 2026-04-04 19:44 by ÌÆãå¶ù
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +7 ¹þ¹þ¹þºðºðºð¹þ 2026-04-04 7/350 2026-04-04 12:09 by asdhh1991
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085501»úе¹¤³Ìר˶326·Ö£¬±¾¿Æ¼Ñľ˹´óѧ +4 ¹ËÈô¸¡Éú 2026-04-03 8/400 2026-04-03 22:31 by zhq0425
[¿¼ÑÐ] ÎåÒØ´óѧÍÁľ¹¤³ÌÕе÷¼ÁÉú2026 +3 wyutj 2026-03-31 4/200 2026-04-03 18:21 by zengxj_7201
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] Çóµ÷¼Á +4 15064154688 2026-04-03 5/250 2026-04-03 15:07 by zrongyan
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
[¿¼ÑÐ] »·¾³¹¤³Ì297·ÖÇóµ÷¼ÁÒ»Ö¾Ô¸º¼¸ßÔº +15 GENJIOW 2026-03-31 16/800 2026-04-02 17:56 by cyh¡ª315
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁÏѧ˶328·ÖÇóµ÷¼Á +6 1¶Îʱ¼ä 2026-03-31 7/350 2026-04-02 13:57 by 3041
[¿¼ÑÐ] 0805Çóµ÷¼Á +8 ÊÇË®·Ö 2026-03-31 8/400 2026-04-02 10:46 by guanxin1001
[¿¼ÑÐ] 0710ÉúÎïѧÇóµ÷¼Á +9 manman511 2026-04-01 9/450 2026-04-02 10:00 by zxl830724
[¿¼ÑÐ] ʡ˫һÁ÷ÖØµãÒ»±¾´óѧÕÐÊÕµ÷¼Á +4 wwwwffffff 2026-03-31 7/350 2026-04-01 15:23 by wwwwffffff
[¿¼ÑÐ] ÉúÎïѧ296Çóµ÷¼Á +10 ÌÀÔ²°ü 2026-03-29 14/700 2026-04-01 10:44 by Çóµ÷¼Ázz
[¿¼ÑÐ] ¡¾µ÷¼Á¡¿Ò»Ö¾Ô¸ÏôóÉúÎïÓëÒ½Ò©µ÷¼Á +3 EchoϺÃ× 2026-03-31 3/150 2026-04-01 08:40 by JourneyLucky
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ³õÊÔ346 +4 085601³õÊÔ346 2026-03-30 4/200 2026-03-31 07:47 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶»¯Ñ§332·ÖÇóµ÷¼Á +3 Lyy930824@ 2026-03-29 3/150 2026-03-30 20:15 by DHUSHUAI
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û