Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1929  |  »Ø¸´: 6

dream1021

гæ (СÓÐÃûÆø)

[ÇóÖú] ÇóÖú£ºgaussianÖУ¬ÓÅ»¯HIûÓкÏÊʵĻù×飬×ÜÊdzö´í£¬1301´íÎó

ÇóÖú¸ßÊÖ£ºgaussianÖУ¬ÓÅ»¯HIûÓкÏÊʵĻù×飬×ÜÊdzö´í£¬1301´íÎó£¬ÎÒÓõÄÊÇB3LYP·½·¨£¬»ù×é³£ÓõͼÊÔÁË£¬Ë­¼ÆËã¹ýHI, ¿É·ñ˵һÏ£¬Ð»Ð»À²
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chaowen1314

Ìú³æ (СÓÐÃûÆø)

ÄãÓÃØÍÊÆÊÔһϣ¬µâÔº×ӵĺËÍâµç×ÓÊýÌ«¶à£¬Ò»°ã»ù×é²»¿ÉÒÔ
2Â¥2012-02-11 17:08:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dream1021

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
Â¥: Originally posted by chaowen1314 at 2012-02-11 17:08:18:
ÄãÓÃØÍÊÆÊÔһϣ¬µâÔº×ӵĺËÍâµç×ÓÊýÌ«¶à£¬Ò»°ã»ù×é²»¿ÉÒÔ

·Ç³£¸ÐлÄã¹þ£¬Ôõôû°ì·¨¸øÄã½ð±ÒÄØ
3Â¥2012-02-11 19:09:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
dream1021(½ð±Ò+10): 2012-02-14 09:06:10
ʹÓÃaug-cc-pVxZ-PP »òÕß SDB-aug-cc-pVxZ, ECP(SDD,LANAL) Ô­×Ó¹ìµÀ»ùANO
4Â¥2012-02-12 02:26:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dream1021

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by nwwolfchj at 2012-02-12 02:26:28:
ʹÓÃaug-cc-pVxZ-PP »òÕß SDB-aug-cc-pVxZ, ECP(SDD,LANAL) Ô­×Ó¹ìµÀ»ùANO

»¹ÊÇ»á³ö´íµÄ£¬ÊÇ·½·¨µÄÎÊÌâÂð
5Â¥2012-02-14 09:06:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nwwolfchj

½ð³æ (ÕýʽдÊÖ)

ECPǰ±ßû¿Õ¸ñÄã³¢ÊÔһϣ¬¿ÉÄÜÊÇÄãûÊä¶Ô£¬Èç¹ûÄ㻹²»ÐУ¬±ä»»Ò»Ï·½·¨œyÊÇһϣ¬ÏÈÈ·Èϵ½µ×ÊÇʲôµØ·½³öÁËÎÊÌâ¡£
6Â¥2012-02-14 23:16:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lishijunzong

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

ÓÃØÍÊÆ»ú×é£¬Ã²ËÆÖ»ÄÜÓÃgenecp²ÅÄܵõ½ºÃµÄ½á¹û
7Â¥2012-02-19 15:27:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ dream1021 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸Î÷ÄϽ»Í¨´óѧ085701»·¾³¹¤³Ì 282·Ö +15 ¶à¶à°®³Ôºº±¤ 2026-04-04 16/800 2026-04-08 11:39 by i_cooler
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧ£¬Ò»Ö¾Ô¸»ª¶«Ê¦·¶´óѧ282Çóµ÷¼Á +21 Ðܸçxtk 2026-04-07 24/1200 2026-04-08 09:48 by 123¿¼ÑÐ123
[¿¼ÑÐ] µ÷¼Á +3 µçÆø300Çóµ÷¼Á²» 2026-04-08 6/300 2026-04-08 09:39 by µçÆø300Çóµ÷¼Á²»
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +16 Áº¸»¹óÏÕÖÐÇó 2026-04-04 17/850 2026-04-07 22:11 by lijunpoly
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤£¬Çóµ÷¼Á +5 won_qii 2026-04-07 5/250 2026-04-07 17:10 by à£à£à£0119
[˶²©¼ÒÔ°] 0856²ÄÁÏ»¯¹¤Çóµ÷¼Á£¬Ò»Ö¾Ô¸211£¬³õÊԳɼ¨349 +4 ½­»´±±Ô 2026-04-05 4/200 2026-04-06 22:44 by chenzhimin
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
[¿¼ÑÐ] 269µç×ÓÐÅÏ¢Çóµ÷¼Á£¬¿Éתרҵ +5 ¶À×Ãwl 2026-04-06 5/250 2026-04-06 17:23 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Çóµ÷¼Á +5 wos666 2026-04-03 5/250 2026-04-06 10:13 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 372·Ö£¬²ÄÁÏÓ뻯¹¤£¬Ò»Ö¾Ô¸ºþÄÏ´óѧ£¬Çóµ÷¼Á +3 À¶¼ãƬ 2026-04-01 3/150 2026-04-06 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 301Çóµ÷¼Á +6 ϸ°ûÏà¹Øµ°°× 2026-04-02 10/500 2026-04-06 08:34 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸9²ÄÁÏѧ˶297ÒѹýÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 322Çóµ÷¼Á +6 FZAC123 2026-04-03 6/300 2026-04-03 22:23 by ¿ÆÑÐСר¼Ò
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ»¯Ñ§Ó뻯¹¤Ñ§Ôº²ÄÁÏÓ뻯¹¤×¨Ë¶£¬360·ÖÇóµ÷¼Á +4 ²»Ô¸Í¸Â¶ÐÕÃûµÄË 2026-04-02 4/200 2026-04-03 09:29 by ÒÅÍüÏûʧµÄž™
[¿¼ÑÐ] Çóµ÷¼Á22408 288·Ö +5 new382 2026-04-02 5/250 2026-04-03 09:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 318Çóµ÷¼Á£¬¼ÆËã²ÄÁÏ·½Ïò +10 Îüß÷Óк¦óÏÃü 2026-04-01 11/550 2026-04-02 16:29 by oooqiao
[¿¼ÑÐ] 348Çóµ÷¼Á +6 ÎâÑå׿24k 2026-04-02 6/300 2026-04-02 14:07 by ¸øÄãÄã×¢ÒâÐÝÏ¢
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û