±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1456  |  »Ø¸´: 14
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

springxa

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡ï
aylayl08(½ð±Ò+1):лл²ÎÓëÌÖÂÛ 2010-04-01 08:17
ÒýÓûØÌû:
Originally posted by majun04 at 2010-03-17 08:40:33:
ÎÒÊÇ¿´ÁËÕâ¸öÎÄÏ×"J. Phys. Chem. A 2007, 111, 4535-4541"ÆäÖÐÔÚ½éÉܼÆËã·½·¨ÖÐÓÐÕâôһ¾ä£º¡°In particular, the B3PW91 functional has been proven to give the more reliable inter ...

ÓÐʱºòÂÛÎÄÀïµÄ»°Ò²²»ÊÇÄÇôÑϽ÷µÄ£¬ÓпÉÄܾÍÊÇ×÷Õ߲μÓij´Î»áÒéºÍ±ðÈËÁÄÌìʱijÈË˵µÄÒ»¸ö¹Ûµã£¬¿ÉÒÔÖ§³ÖËûµÄÂÛÎÄ£¬¾ÍÄÃÀ´ÓÃÉÏÁË
11Â¥2010-03-18 00:08:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wzhÉÏÉÆÈôË®

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Á½ÕßÖ÷ÒªÊǸúÁ½Á£×ÓÖ®¼äÏ໥×÷ÓÃÁ¦Óйأ¡
Öª Ö¹ ¶ø ºó ÓÐ ¶¨ £» ¶¨ ¶ø ºó ÄÜ ìo £» ìo ¶ø ºó ÄÜ °² £» °² ¶ø ºó ÄÜ ‘] £» ‘] ¶ø ºó ÄÜ µÃ
12Â¥2010-03-31 10:53:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
yjcmwgk(½ð±Ò+2): 2010-03-31 19:20
ÒýÓûØÌû:
Originally posted by springxa at 2010-03-18 00:08:22:

ÓÐʱºòÂÛÎÄÀïµÄ»°Ò²²»ÊÇÄÇôÑϽ÷µÄ£¬ÓпÉÄܾÍÊÇ×÷Õ߲μÓij´Î»áÒéºÍ±ðÈËÁÄÌìʱijÈË˵µÄÒ»¸ö¹Ûµã£¬¿ÉÒÔÖ§³ÖËûµÄÂÛÎÄ£¬¾ÍÄÃÀ´ÓÃÉÏÁË

ÎÒ¾õµÃB3PW91ÔÚÃèÊöÈõÏ໥×÷ÓÃȷʵҪ±ÈB3LYPÒªºÃ£¬ËüÃǵÄÏà¹Ø²¿·ÖÊÇÃ÷ÏÔ²»Í¬µÄ¡£ÆäÖÐmPWPW91³£±»ÓÃÀ´¿¼ÂÇÈõÏ໥×÷Óá£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
13Â¥2010-03-31 11:09:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sculhf

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

¶ÏÒíÌìʹ

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

ÓëʵÑé±È½ÏһϾÍÇå³þÁ˰¡
ıÊÂÔÚÈ˳ÉÊÂÔÚÌì
14Â¥2010-03-31 21:40:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

forestwolf9291

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
LYPÓëPW91
ÒýÓûØÌû:
Originally posted by majun04 at 2010-03-15 18:01:58:
¿´ÎÄÏ×£¬·¢ÏÖÔÚÓÃGaussian03¼ÆËãÀë×ÓÒºÌå²ÎÓëµÄ»¯Ñ§·´Ó¦£¬Àë×ÓÒºÌå×÷Ϊ´ß»¯¼Á£¬ÓеIJÉÓÃB3LYP·½·¨£¬ÓеIJÉÓÃB3PW91·½·¨£¬ÇëÎÊÕâÁ½¸ö·½·¨µÄÇø±ðÊÇʲô£¿ÔÚ¼ÆËã¹ý³ÌÖÐÓ¦¸ÃÔõôѡÔñ£¿

ÎÄÏ×ÖеÄÀë×ÓÒºÌåΪ[bmIm]OH ...

15Â¥2010-04-01 10:34:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ majun04 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +4 ²×º£ÇáÖÛe 2026-04-04 4/200 2026-04-04 09:47 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +6 ¹ùÑôÑôÑô³É 2026-04-03 6/300 2026-04-03 22:32 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 343Çóµ÷¼Á +8 °®î¿°í 2026-03-29 8/400 2026-04-03 22:19 by –¹Æ?
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á +11 ÀóÏã֥ʿҬÄÌ 2026-04-03 11/550 2026-04-03 22:06 by à£à£à£0119
[¿¼ÑÐ] 334Çóµ÷¼Á +7 ÔøÑöÖ® 2026-04-03 7/350 2026-04-03 18:21 by lsÁõ˧
[¿¼ÑÐ] 338Çóµ÷¼Á +7 êɹ¦? 2026-04-03 7/350 2026-04-03 16:46 by wxiongid
[»ù½ðÉêÇë] esi¸ß±»ÒýÂÛÎÄÊDz»ÊÇÄܶÔÖбêÓÐËù¼Ó·ÖºÍ°ïÖúÄØ +5 redcom 2026-04-01 6/300 2026-04-03 15:15 by Howard28
[¿¼ÑÐ] ²ÄÁÏר˶ µ÷¼Á +11 CXN123456 2026-04-03 11/550 2026-04-03 14:09 by 1753564080
[¿¼ÑÐ] ½¨»·£¬ÄÜÔ´£¬ÍÁľÀÏʦ·¹ý¿´Ò»¿´£¡£¡£¡ +5 ºÙºÙuu 2026-04-01 5/250 2026-04-03 11:47 by znian
[¿¼ÑÐ] Çóµ÷¼Á22408 288·Ö +5 new382 2026-04-02 5/250 2026-04-03 09:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] ÕÒµ÷¼Á +6 ³þÇÇÇÇ 2026-04-01 6/300 2026-04-02 12:06 by xiaoranmu
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +11 @taotao 2026-03-29 11/550 2026-04-02 10:04 by realme321
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì£¬×Ü·Ö358 +4 cs0106 2026-04-01 4/200 2026-04-02 07:42 by ÉÐË®¸óÖ÷
[¿¼ÑÐ] 11408 321·ÖÇóµ÷¼Á +3 huchun12138 2026-03-30 4/200 2026-04-01 22:48 by guanxin1001
[¿¼ÑÐ] 085600£¬321·ÖÇóµ÷¼Á +13 ´ó²öС×Ó 2026-03-31 13/650 2026-04-01 12:35 by chemdavid
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜ ³õÊÔ316·Ö Çóµ÷¼Á +3 ²ÐÐÇ·÷Êï 2026-03-31 3/150 2026-04-01 11:09 by СÐÜraider
[¿¼ÑÐ] 291Çóµ÷¼Á +3 ÃÔÃÉľľ 2026-04-01 4/200 2026-04-01 11:07 by ÄæË®³Ë·ç
[¿¼ÑÐ] ÉúÎïѧ296Çóµ÷¼Á +10 ÌÀÔ²°ü 2026-03-29 14/700 2026-04-01 10:44 by Çóµ÷¼Ázz
[¿¼ÑÐ] 318Çóµ÷¼Á +10 ³Â³¿79 2026-03-30 10/500 2026-03-31 17:37 by 544594351
[¿¼ÑÐ] 085601 329·Öµ÷¼Á +6 yzsa12 2026-03-31 6/300 2026-03-31 15:23 by yanflower7133
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û