±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1629  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

hxtlc

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] Çó±ÈB3LYP¼ÆËãÄÜÁ¿ºÃµÄ·½·¨

ÇëÎÊʲô·½·¨¼ÆËãÄÜÁ¿Òª±ÈB3LYPºÃ£¿ÎÒÏÖÔÚÓÃB3LYP¼ÆËãµÄÄÜÀÝÓеã¸ß£¬Ïë»»¸ö·½·¨¿´Äܲ»ÄܽµµÍÄÜÀÝ¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¼ÆËã

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

½áʶ¸ü¶àµÄÅóÓÑ£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiongb123456

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
Сºì¶¹(½ð±Ò+5): лл 2011-11-17 18:32:39
hxtlc(½ð±Ò+2): лл 2011-11-18 15:22:42
ÔÚËãµÄ¶¯µÄǰÌáÏÂ
¼Ó´ó»ù×éÊÔÊÔ°É
¿ÉÄÜ»áºÃÒ»µã
3Â¥2011-11-16 17:13:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

momo320

гæ (³õÈëÎÄ̳)

¡ï ¡ï ¡ï
Сºì¶¹(½ð±Ò+3): лл 2011-11-17 18:32:31
²»ÊÇÄĸö·½·¨¿ÉÒÔ½µµÍÄÜÁ¿£¬¶øÊÇÈ¥¿¼ÂÇÄãËãµÄ½á¹¹ÓÃBLYPËãʱoverestimateÄÄÖÖ×÷Ó㬿ÉÒÔÓÃÄÄЩbasis set»òÕ߯äËû·½·¨È¥¼ÆËãÄÇÖÖ×÷ÓÃÁ¦¡£
2Â¥2011-11-16 17:04:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hxtlc

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by momo320 at 2011-11-16 17:04:00:
²»ÊÇÄĸö·½·¨¿ÉÒÔ½µµÍÄÜÁ¿£¬¶øÊÇÈ¥¿¼ÂÇÄãËãµÄ½á¹¹ÓÃBLYPËãʱoverestimateÄÄÖÖ×÷Ó㬿ÉÒÔÓÃÄÄЩbasis set»òÕ߯äËû·½·¨È¥¼ÆËãÄÇÖÖ×÷ÓÃÁ¦¡£

ÎҵľÍÊÇÆÕͨµÄ³É¼ü×÷Óã¬Ö÷ÒªÊÇÏëÕÒÒ»ÖÖ±ÈB3LYP¾«¶È¸ßÒ»µãµÄ·½·¨¼ÆËã
½áʶ¸ü¶àµÄÅóÓÑ£¡
4Â¥2011-11-16 18:23:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hxtlc

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by xiongb123456 at 2011-11-16 17:13:09:
ÔÚËãµÄ¶¯µÄǰÌáÏÂ
¼Ó´ó»ù×éÊÔÊÔ°É
¿ÉÄÜ»áºÃÒ»µã

ÎҵĻù×éÒѾ­ÊDZȽϴóµÄÁË
½áʶ¸ü¶àµÄÅóÓÑ£¡
5Â¥2011-11-16 18:26:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ºÏ·ÊÇøÓòÐÔÖØµãÒ»±¾ÕÐÊÕµ÷¼Á +4 6266jl 2026-03-30 4/200 2026-03-30 21:48 by zhuangyan123
[¿¼ÑÐ] 307Çóµ÷¼Á +17 ³¬¼¶ÒÁ°º´óÍõ 2026-03-24 18/900 2026-03-30 21:22 by dick_runner
[¿¼ÑÐ] 297 µØÀíѧ070500 ¸´ÊÔÇóµ÷¼Á +3 СԲȦȦooo 2026-03-30 3/150 2026-03-30 21:05 by ÓàÕðyz
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶»¯Ñ§332·ÖÇóµ÷¼Á +3 Lyy930824@ 2026-03-29 3/150 2026-03-30 20:15 by DHUSHUAI
[¿¼ÑÐ] 083000»·¾³¿ÆÑ§Ó빤³Ìµ÷¼Á£¬×Ü·Ö281 +3 ³È×Ó£¨Ê¤Ò⣩ 2026-03-30 3/150 2026-03-30 20:07 by piklet
[¿¼ÑÐ] Ò»Ö¾Ô¸£ºÎ÷±±´óѧ£¬Ó¢Ò»ÊýÒ»408-284·ÖÇóµ÷¼Á +5 12.27 2026-03-27 5/250 2026-03-30 19:31 by Ô´_2020
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸9£¬³õÊԳɼ¨£º338£¬ËÄÁù¼¶Òѹý£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á£¡ +7 Zuhui0306 2026-03-25 7/350 2026-03-30 19:01 by Ô´_2020
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +3 lmnlzy 2026-03-30 3/150 2026-03-30 17:49 by wangjy2002
[¿¼ÑÐ] 293Çóµ÷¼Á +3 ĩδmm 2026-03-30 5/250 2026-03-30 17:23 by Íõ±£½Ü33
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤272Çóµ÷¼Á +21 °¢Ë¹µÙ·Ò2004 2026-03-28 21/1050 2026-03-30 10:52 by Çç¿Õ210210
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½ 335·Ö | 0856 | GPA 4.07 | ÓпÆÑо­Àú +8 cccchenso 2026-03-29 8/400 2026-03-29 23:53 by ÎÒÊÇС¿µ
[¿¼ÑÐ] 340Çóµ÷¼Á +6 Amber00 2026-03-26 6/300 2026-03-29 12:06 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 356Çóµ÷¼Á +3 gysy?s?a 2026-03-28 3/150 2026-03-29 00:33 by 544594351
[¿¼ÑÐ] 11408Èí¼þ¹¤³ÌÇóµ÷¼Á +3 Qiuѧing 2026-03-28 3/150 2026-03-28 21:50 by zhq0425
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +7 min3 2026-03-24 7/350 2026-03-28 11:39 by xuxiang
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ²ÄÁÏѧ˶Çóµ÷¼Á +3 @taotao 2026-03-28 3/150 2026-03-28 10:26 by JourneyLucky
[¿¼ÑÐ] 085602 307·Ö Çóµ÷¼Á +7 ²»ÖªµÀ½Ðʲô£¡ 2026-03-26 7/350 2026-03-28 09:57 by ÉñÂí¶¼²»¶®
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] 285Çóµ÷¼Á +4 AZMK 2026-03-27 7/350 2026-03-27 20:59 by AZMK
[ÂÛÎÄͶ¸å] Journal of Mechanical Science and Technology +3 Russ_ss 2026-03-25 5/250 2026-03-27 10:49 by ½С¹û»­´ó±ý
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û