²é¿´: 3189  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

³õÖÔ¡£

гæ (³õÈëÎÄ̳)

[ÇóÖú] ½âÀëÄÜÔõô×ö ÒÑÓÐ2È˲ÎÓë

ÎÒÔÚ×öÒ»¸öHgX2(xÊÇÂ±ËØ)µÄ½âÀëÄÜ    ²»Ì«Çå³þ¾ßÌåÔõôÓøß˹À´¼ÆËã   ÒѾ­×öÁË·Ö×ÓµÄopt+freq  ½ÓÏÂÀ´ÊDz»ÊÇ·Ö³ÉÆ¬¶ÎHg+X2À´opt+freqÈ»ºóÔÙËãǰºóµÄÄܲîÄØ    Çó¸÷λǰ±²´óÉñ½Ì½ÌÎÒ    ¶¼À§ÈÅÁ˺ü¸Ìì   ÍøÉÏҲû¿´µ½±ðÈ˾ßÌåÔõô×öµÄ

·¢×ÔСľ³æAndroid¿Í»§¶Ë
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

paramecium86

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
scfslyzkf: ½ð±Ò+5, Ó¦ÖúÖ¸Êý+1, ºÜÏêϸ£¬Ñ§Ï°ÁË 2017-04-19 15:01:23
conventional½âÀëÄÜ¿ÉÒÔÖ±½ÓoptËã³öcomplexµÄÄÜÁ¿ ºÍÿһ¸ömonomerµÄÄÜÁ¿ È»ºóÓÃÂ¥ÉÏÂ¥ÉϸøµÄ¹«Ê½BDE=E(complex)-E(monomer1)-E(monomer2)¡£

Ò²¿ÉÒÔ¿¼ÂÇBSSE²¢ÇÒÓÃcounterpoise·½·¨½øÐÐУÕý¡£
¹Ø¼ü´Ê¾ÍÊÇcounterpoise
inputд·¨´ó¸Å¾ÍÊÇ


# B3LYP/SDD Counterpoise=2 NoSymm Opt

HgX + X, optimization with counterpoise correction using ECP basis

0 1 0 2 0 2                              ! charge and multiplicity for  complex, monomer1, and monomer 2£¬ respectively
Hg(Fragment=1)    0.00000000   0.00000000  2.000
X(Fragment=1)   0.00000000   0.00000000  1.000
X(Fragment=2)    0.00000000   0.00000000   3.000

Õý³£ËãÍêµÄ»°ÕÒµ½Êä³öÎļþÀïÃæÀàËÆÕâÑùµÄ»°
  Counterpoise corrected energy =    xxxxx
                  BSSE energy =       xxxxx
             sum of fragments =    xxxxxx
          complexation energy =     xxxxx kcal/mole (raw)
          complexation energy =     xxxxx kcal/mole (corrected)

»ù±¾ÉϾÍÄܵõ½½âÀëÄÜÁË
4Â¥2017-04-19 03:13:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

º¬ÄܲÄÁÏ

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
BDE=E(X-Hg-X)-E(X-Hg.)-E(.X)£¬¼òµ¥µÄÀí½â¾ÍÊǶÏÁѵôÒ»¸ù¼ü£¬·Ö×ÓÆ¬¶ÎÓëÕûÌåµÄÄÜÁ¿²î
2Â¥2017-04-18 16:04:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³õÖÔ¡£

гæ (³õÈëÎÄ̳)

лл   ÆäʵÊÇÄÜÏëͨÀíÂÛÀ²   ¾ÍÊDz»ÖªµÀ¸ß˹ҪÔõô×ö    ÄǸö¹Ø¼ü´ÊÊÇÓÃÀ´ËãBDEµÄ    ÒªÔõô×ö

·¢×ÔСľ³æAndroid¿Í»§¶Ë
3Â¥2017-04-18 20:07:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³õÖÔ¡£

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
4Â¥: Originally posted by paramecium86 at 2017-04-19 03:13:43
conventional½âÀëÄÜ¿ÉÒÔÖ±½ÓoptËã³öcomplexµÄÄÜÁ¿ ºÍÿһ¸ömonomerµÄÄÜÁ¿ È»ºóÓÃÂ¥ÉÏÂ¥ÉϸøµÄ¹«Ê½BDE=E(complex)-E(monomer1)-E(monomer2)¡£

Ò²¿ÉÒÔ¿¼ÂÇBSSE²¢ÇÒÓÃcounterpoise·½·¨½øÐÐУÕý¡£
¹Ø¼ü´Ê¾ÍÊÇcounte ...

Ì«¸ÐлÁË   Õâ¸öÕæµÄÌØÏêϸ    ÎÒ»¹ÔÚsobµÄÌû×ÓÀï¿´µ½ÁíÒ»ÖָоõÊDz»Í¬µÄ·½·¨   ÏÈËãÕû¸ö·Ö×ÓHgX2µÄÄÜÁ¿   È»ºó¼õÈ¥HgÔ­×Ó¸öX2·Ö×ӵĵ¥µãÄÜ    ÍêÁ˺óÁ½ÕßÏë¼Ó¼õ·Ö×ÓÄÜÁ¿ÔÙ¼ÓÉÏÈÈ»¯Ñ§ÐÞÕýµÄÁ¿    ÕâÑùËãÊDz»ÊÇÒ²¿ÉÒÔ  ÄÇÁ½ÖÖ·½·¨ÄÄÖֵĸü¿É¿¿ÄØ

·¢×ÔСľ³æAndroid¿Í»§¶Ë
5Â¥2017-04-19 09:53:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 340Çóµ÷¼Á +5 »°Ã·ÌÇ111 2026-03-24 5/250 2026-03-25 06:53 by ilovexiaobin
[¿¼ÑÐ] 085601Çóµ÷¼Á×Ü·Ö293Ó¢Ò»Êý¶þ +3 ¸ÖÌú´óÅÚ 2026-03-24 3/150 2026-03-24 22:03 by bingxueer79
[¿¼ÑÐ] 300·Ö£¬²ÄÁÏ£¬Çóµ÷¼Á£¬Ó¢Ò»Êý¶þ +5 ³¬ÔÞµÄ 2026-03-24 5/250 2026-03-24 21:07 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 086003ʳƷ¹¤³ÌÇóµ÷¼Á +5 íµíµ111 2026-03-24 5/250 2026-03-24 20:53 by lailaisimei
[¿¼ÑÐ] Çóµ÷¼Á323²ÄÁÏÓ뻯¹¤ +3 1124361 2026-03-24 3/150 2026-03-24 20:24 by peike
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 321Çóµ÷¼Á +4 Ymlll 2026-03-24 4/200 2026-03-24 14:44 by sprinining
[¿¼ÑÐ] 336Çóµ÷¼Á +4 ÊÕµ½VS 2026-03-20 4/200 2026-03-23 19:02 by macy2011
[¿¼ÑÐ] 315·Ö£¬³ÏÇóµ÷¼Á£¬²ÄÁÏÓ뻯¹¤085600 +3 13756423260 2026-03-22 3/150 2026-03-22 20:11 by edmund7
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸º£´ó£¬0703»¯Ñ§Ñ§Ë¶304·Ö£¬Óдó´´ÏîÄ¿£¬Ëļ¶Òѹý +6 ÐÒÔËÁ¨Á¨ 2026-03-22 10/500 2026-03-22 20:10 by edmund7
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬×Ü·Ö320Çóµ÷¼Á +5 À§À§À§À§À¤À¤ 2026-03-20 6/300 2026-03-22 17:41 by hxsm
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏ´ó£¬0703»¯Ñ§£¬·ÖÊý336£¬Çóµ÷¼Á +3 ÊÕµ½VS 2026-03-21 3/150 2026-03-21 18:42 by ѧԱ8dgXkO
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ÁºÁºÐ£Ð£ 2026-03-19 14/700 2026-03-21 13:38 by lature00
[¿¼ÑÐ] ²ÄÁÏѧѧ˶080502 337Çóµ÷¼Á-Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ +4 ˳˳˳mr 2026-03-18 5/250 2026-03-21 10:22 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +5 ²Ä»¯ÖðÃÎÈË 2026-03-18 5/250 2026-03-21 00:26 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +7 ˾¿Õ. 2026-03-18 7/350 2026-03-20 23:08 by JourneyLucky
[¿¼ÑÐ] 288Çóµ÷¼Á +16 ÓÚº£º£º£º£ 2026-03-19 16/800 2026-03-20 22:28 by JourneyLucky
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] 295²ÄÁÏÇóµ÷¼Á£¬Ò»Ö¾Ô¸Î人Àí¹¤085601ר˶ +5 Charlieyq 2026-03-19 5/250 2026-03-20 20:35 by JourneyLucky
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û