Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1844  |  »Ø¸´: 12

liuzhengjun0427

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ¿¼ÂÇÈܼÁЧӦʱÊÇÖØÐÂÓÅ»¯»¹ÊÇÖ±½ÓÔÚÆøÏà½á¹ûÉÏËãµ¥µã

ÇëÎʸ÷λÔÚ¿¼ÂÇÈܼÁЧӦʱÊÇÖØÐÂÓÅ»¯»¹ÊÇÖ±½ÓÔÚÆøÏàÓÅ»¯µÄ½á¹ûÉÏËãµ¥µãÄØ£¿Ð»Ð»£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhficcas

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liuzhengjun0427(½ð±Ò+3): ¡ï¡ï¡ïºÜÓаïÖú лл£¡£¡ 2012-02-13 10:26:52
ÈܼÁÖÐÓÅ»¯ÊǺÜÄÑÊÕÁ²µÄ, Ò»°ãÊÇÆøÏàÓÅ»¯, È»ºóÔÙÈܼÁÖмÆËãµ¥µãÄÜ
2Â¥2012-02-13 08:13:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuzhengjun0427

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by zhficcas at 2012-02-13 08:13:41:
ÈܼÁÖÐÓÅ»¯ÊǺÜÄÑÊÕÁ²µÄ, Ò»°ãÊÇÆøÏàÓÅ»¯, È»ºóÔÙÈܼÁÖмÆËãµ¥µãÄÜ

ÄãºÃ£¬·Ç³£¸ÐлÄãµÄ»Ø´ð¡£ÁíÍ⣬ÎÒ»¹ÓÐÒ»¸öÎÊÌâÏëÇë½Ì¡£

gaussianÊÖ²áÖÐÌáµ½ÈܼÁЧӦÓÐÁ½¸öÄÜÁ¿Êä³ö½á¹û£¨ÉÏͼÖеĴÖÌ岿·Ö£©ÓÐʲô²»Í¬£¬ÎÒÓ¦¸ÃÑ¡ÓÃÄĸöÄÜÁ¿£¿Ð»Ð»£¡£¡
3Â¥2012-02-13 10:25:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhficcas

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

liuzhengjun0427(½ð±Ò+3): ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ лл£¡£¡ 2012-02-13 14:52:29
×îÉÏÃæ´ÖÌåµÄÄÜÁ¿
4Â¥2012-02-13 12:28:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mscic

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by zhficcas at 2012-02-13 08:13:41:
ÈܼÁÖÐÓÅ»¯ÊǺÜÄÑÊÕÁ²µÄ, Ò»°ãÊÇÆøÏàÓÅ»¯, È»ºóÔÙÈܼÁÖмÆËãµ¥µãÄÜ

¿¼ÂÇÈܼÁЧӦ֮ºó£¬½á¹¹±ä»¯ºÜ´óµÄ»°£¬ÕâÑùÓÃÆøÏàµÄ½á¹¹¼ÓÈܼÁ»¯Ä£ÐÍ×öµ¥µã»¹ÓÐÒâÒåô£¿
5Â¥2012-02-13 21:16:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


½¨Òé×Ðϸ¶Á¶ÁJ. Phys. Chem. A 2010, 114, 13442¨C13444

Ó¦µ±Ê¹ÓÃ"Total free energy in solution:with all non electrostatic terms"µÄ½á¹û£¬Õâ¸öÖµÊÇÈܼÁ¶ÔÈÜÖʵľ²µç×÷ÓúͷǾ²µç×÷ÓÃ¶ÔÆøÏàÄÜÁ¿ÖµµÄУÕýºóµÄ½á¹û¡£
6Â¥2012-02-13 21:44:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhficcas

Òø³æ (ÕýʽдÊÖ)

Êä³öÎļþÒ»°ã¶¼ÓÐ: After PCM corrections, the SCF energy is ...., Õâ¸öÊýÖµÊÇ: SCF Done:  E(RHF) = ...     A.U. after  5 cycles µÄ½á¹û.
7Â¥2012-02-14 07:49:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liuzhengjun0427

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Â¥: Originally posted by sobereva at 2012-02-13 21:44:26:
½¨Òé×Ðϸ¶Á¶ÁJ. Phys. Chem. A 2010, 114, 13442¨C13444

Ó¦µ±Ê¹ÓÃ"Total free energy in solution:with all non electrostatic terms"µÄ½á¹û£¬Õâ¸öÖµÊÇÈܼÁ¶ÔÈÜÖʵľ²µç×÷ÓúͷǾ²µç×÷ÓÃ¶ÔÆøÏàÄÜÁ¿Öµ ...

ллsobereva ÌṩµÄ²Î¿¼ÎÄÏ×£¡£¡
8Â¥2012-02-14 12:33:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

betterflower

ľ³æ (ÕýʽдÊÖ)

ÆøÏà½á¹ûÉÏËãµ¥µã ,Õâ¸öÊÇʲôÒâ˼
9Â¥2012-03-05 10:52:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
10Â¥2012-09-14 14:59:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ liuzhengjun0427 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µ÷¼Á +16 ²»·ê´º 2026-04-07 17/850 2026-04-08 00:22 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +5 ÏàÐűػá¹ââÍòÕ 2026-04-07 6/300 2026-04-08 00:19 by JourneyLucky
[¿¼ÑÐ] 278Çóµ÷¼Á +13 ·¶æÃÄÈ 2026-04-07 14/700 2026-04-07 22:42 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] ר˶085403£¬291·Ö£¬ÓÐÁ½Æª×¨Àû£¬Ò»¹úÒ»½± +3 ¹þ¼ªßä¹þ¼ªßä 2026-04-07 3/150 2026-04-07 18:21 by À¶ÔÆË¼Óê
[¿¼ÑÐ] »ªÄÏÀí¹¤0703»¯Ñ§£¬×Ü·Ö336Çóµ÷¼Á +10 ÊÖ»úÓû§ 2026-04-03 11/550 2026-04-06 22:20 by michael2011
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á +10 cs0106 2026-04-05 12/600 2026-04-06 19:41 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] £¨µ÷¼Á£©Ò»Ö¾Ô¸±¨¿¼¹þ¶û±õ¹¤Òµ´óѧ0857×ÊÔ´Óë»·¾³×¨Òµ378·Ö¿¼Éú +7 ºÝºÝ¼ÓÓÍ 2026-04-05 8/400 2026-04-06 16:52 by momoð©
[¿¼ÑÐ] 346·ÖµÄÉúÎïÓëÒ½Ò©08600Çóµ÷¼Á +6 ³£ÓêÑôÉϰ¶ 2026-04-05 7/350 2026-04-06 12:36 by lys0704
[¿¼ÑÐ] »¯Ñ§0703-Ò»Ö¾Ô¸211-338·ÖÇóµ÷¼Á +8 vants 2026-04-05 8/400 2026-04-06 06:17 by houyaoxu
[¿¼ÑÐ] 377Çóµ÷¼Á +6 by.ovo 2026-04-05 6/300 2026-04-05 22:18 by dongzh2009
[¿¼ÑÐ] ²ÄÁÏר˶ µ÷¼Á +14 CXN123456 2026-04-03 14/700 2026-04-05 17:18 by Hdyxbekcb
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085501»úе¹¤³Ìר˶326·Ö£¬±¾¿Æ¼Ñľ˹´óѧ +5 ¹ËÈô¸¡Éú 2026-04-03 9/450 2026-04-05 09:57 by 1753564080
[¿¼ÑÐ] ¿¼Ñе÷¼Á +11 СsunÒªºÃÔË 2026-04-04 11/550 2026-04-05 08:02 by qlm5820
[¿¼ÑÐ] µ÷¼Á +8 ÐܶþÏëÉϰ¶ 2026-04-04 8/400 2026-04-05 05:27 by houyaoxu
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +7 СÄô°®Ñ§Ï° 2026-04-03 7/350 2026-04-04 21:51 by hemengdong
[¿¼ÑÐ] 368Çóµ÷¼Á +5 ½ñ»ªÏ° 2026-04-03 7/350 2026-04-04 18:47 by imissbao
[¿¼ÑÐ] 326Çóµ÷¼Á +10 áÌáÌ×Ð 2026-04-02 10/500 2026-04-03 09:08 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 6/300 2026-04-02 15:49 by liumengping
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +8 Ë«ÂíβƦÀϰå2 2026-04-02 9/450 2026-04-02 14:45 by 5896
[¿¼ÑÐ] ÉúÎïѧ327£¬Çóµ÷¼Á +5 ÊéÉϵÄ÷×Ó 2026-04-01 6/300 2026-04-02 06:47 by ilovexiaobin
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û