²é¿´: 1421  |  »Ø¸´: 3

lion0528

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] DFT-D3

ÓÐûÓÐÈËÁ˽âÕâÀà·½·¨ÊÇÔõôʵÏֵģ¬ÀýÈçB97-D3£¬ÔÚgaussian09Àï¿ÉÒÔ×÷Ϊ¹Ø¼ü×ÖÖ±½ÓÊäÈëÂ  ÔÚÍøÕ¾ÉÏûÓв鵽°¡
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Сºì¶¹(½ð±Ò+5): ¸Ðл²ÎÓëÓ¦Öú º®¼Ù ÐÁ¿à·Ñ ¹þ¹þ 2012-01-15 20:02:24
lion0528(½ð±Ò+5): ¡ïÓаïÖú 2012-01-15 21:57:18
D3УÕýÉÐδ¼ÓÈëGaussian
D3УÕýÒѾ­¼ÓÈëÁËORCA
·´ÕýORCAÒ²ÓÐtd£¬ÄãÓÃorca°É
2Â¥2012-01-15 12:33:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yflchx

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Сºì¶¹(½ð±Ò+5): ¸Ðл²ÎÓëÓ¦Öú 2012-01-15 20:02:36
ÓÃGAMESSÒ²¿ÉÒÔ¡£
3Â¥2012-01-15 16:22:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lion0528

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Â¥: Originally posted by yjcmwgk at 2012-01-15 12:33:49:
D3УÕýÉÐδ¼ÓÈëGaussian
D3УÕýÒѾ­¼ÓÈëÁËORCA
·´ÕýORCAÒ²ÓÐtd£¬ÄãÓÃorca°É

°¡ ÊÇÄã ¾ÓÈ»À´»Ø´ðÎÒµÄÎÊÌâ  Ì«ÈÙÐÒÁË
4Â¥2012-01-15 21:59:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ lion0528 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +3 Ľº®mio 2026-03-16 3/150 2026-03-17 13:46 by houyaoxu
[¿¼ÑÐ] 0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287 +3 СÀî0854 2026-03-16 3/150 2026-03-17 13:40 by ÈÈÇéɳĮ
[¿¼²©] 26É격 +4 °ËÑ®ËÙÀÀ 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[¿¼ÑÐ] 332Çóµ÷¼Á +5 Zz°æ 2026-03-13 5/250 2026-03-17 11:01 by JineShine
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +3 zbzihdhd 2026-03-15 4/200 2026-03-16 23:52 by zbzihdhd
[»ù½ðÉêÇë] ¹ú×Ô¿ÆÃæÉÏ»ù½ð×ÖÌå +6 iwuli 2026-03-12 7/350 2026-03-16 21:18 by sculhf
[ÎÄѧ·¼²ÝÔ°] »ï°éÃÇ£¬×£ÎÒÉúÈÕ¿ìÀÖ°É +17 myrtle 2026-03-10 26/1300 2026-03-16 18:32 by Çà³ÈLn
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +6 ´ó¿Édigkids 2026-03-16 6/300 2026-03-16 17:16 by barlinike
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 311Çóµ÷¼Á +5 26ÑÐ0 2026-03-15 5/250 2026-03-16 16:21 by a²»Ò×
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸211 285·ÖÇóµ÷¼Á +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by ŶŶ123
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +5 dÈçÔ¸Éϰ¶ 2026-03-12 8/400 2026-03-16 15:19 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐʦ·¶071000£¬325Çóµ÷¼Á +6 RuitingC 2026-03-12 6/300 2026-03-16 14:50 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 290·ÖÓпÆÑо­Àú£¬ÂÛÎÄÔÚͶ +7 ÄåÄågk 2026-03-14 7/350 2026-03-16 10:12 by houyaoxu
[¿¼ÑÐ] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[»ù½ðÉêÇë] ÓбØÒª¸ü»»É걨¿ÚÂð 20+3 fannyamoy 2026-03-11 3/150 2026-03-14 00:52 by zhanghaozhu
[¿¼ÑÐ] 341Çóµ÷¼Á +3 ·¬ÇÑÍ·--- 2026-03-10 3/150 2026-03-13 23:07 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¨²ÄÁÏÓ뻯¹¤327£© +4 °®³ÔÏã²ËÀ² 2026-03-11 4/200 2026-03-13 22:11 by JourneyLucky
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û