²é¿´: 1590  |  »Ø¸´: 8

Cry_S_tal

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] IRC ɨÃèµÄÎÊÌâ ¸÷λʦÐÖʦ½ã°ï°ïæѽ ÒÑÓÐ2È˲ÎÓë

ÎÒÓÃBHandHLYP/cc-pvdz ·½·¨ÕÒµ½µÄ¹ØÓÚCH3CHCH3¶ÏÁѦÂλµÄC-H µÄ·´Ó¦¹ý¶É̬ È·ÈÏÁËÖ»ÓÐÒ»¸öÐ鯵-387.8650 £¬µ«ÊÇÔÚ×öIRC¹ý¶É̬ȷÈϵÄʱºò£¬²ÉÓõÄÊÇBHandHLYP/cc-pvdz irc=(calcFC,maxpoints=20,stepsize=20,maxcycle=300) scf=(maxcycle=500) Test ½á¹ûËüֻɨÃèµ½ÁË´Ó¹ý¶É̬µ½·´Ó¦Îï ²¢Ã»ÓгöÏÖ¹ý¶É̬µ½²úÎï Çë½Ì¸÷λʦÐÖʦ½ãÕâÊÇÔõô»ØÊÂÇ飿
IRC ɨÃèµÄÎÊÌâ ¸÷λʦÐÖʦ½ã°ï°ïæѽ
ɨÃè½á¹û.jpg
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Gaussian

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lb1586551

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+1 2014-01-17 00:38:29
Õâ¸ö·Ç³£Õý³£µÄÇé¿ö£¬¾ÍÊÇ·´Ó¦ÎïºÍ¹ý¶É̬ÄÜÁ¿±ä»¯·Ç³£Ð¡¡£
2Â¥2014-01-16 12:39:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jianqin

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÇëÎÊÂ¥Ö÷×öIRCÊÇ·ÖÁ½¸ö·½Ïò·Ö±ð×öµÄ£¬»¹ÊÇÒ»Æð×öµÄ¡£½¨Òé¿ÉÒÔÊÔÊÔforwardºÍreverse·Ö¿ª×öIRC¡£²»Ò»¶¨¶Ô°¡¡£
ÎÒ×öIRCÒ²×ÜÓÐÎÊÌ⣬´ó¼ÒÒ»Æðѧϰ½»Á÷¡£
3Â¥2014-01-16 12:51:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cry_S_tal

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by jianqin at 2014-01-16 12:51:29
ÇëÎÊÂ¥Ö÷×öIRCÊÇ·ÖÁ½¸ö·½Ïò·Ö±ð×öµÄ£¬»¹ÊÇÒ»Æð×öµÄ¡£½¨Òé¿ÉÒÔÊÔÊÔforwardºÍreverse·Ö¿ª×öIRC¡£²»Ò»¶¨¶Ô°¡¡£
ÎÒ×öIRCÒ²×ÜÓÐÎÊÌ⣬´ó¼ÒÒ»Æðѧϰ½»Á÷¡£

ÎҲ鿴ÁËÊä³öÎļþËüÏÔʾ³öÀ´µÄÊÇforward ºÍ reverse¶¼complete µ«ÊÇÎÒдµÄÄǸöÃüÁîÊÇÏëÈÃËü ÕýÏòÄæÏò¶¼×ö20²½ ½á¹ûËüÖ»×öÁËÒ»¸ö·½Ïò ËùÒÔ²»Ã÷°×ÆäÖеÄÔµ¹Ê
ÌìÉúÎҲıØÓÐÓÃ
4Â¥2014-01-16 14:41:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cry_S_tal

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by lb1586551 at 2014-01-16 12:39:33
Õâ¸ö·Ç³£Õý³£µÄÇé¿ö£¬¾ÍÊÇ·´Ó¦ÎïºÍ¹ý¶É̬ÄÜÁ¿±ä»¯·Ç³£Ð¡¡£

ÄÇ´ÓÕâ¸öͼ¿ÉÒÔ˵Ã÷ÎÒÕÒµ½µÄÕâ¸öÊÇÕâ¸ö·´Ó¦µÄ¹ý¶É̬Âð£¿
ÌìÉúÎҲıØÓÐÓÃ
5Â¥2014-01-16 14:42:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

·Ö¿ª×ö¾ÍÐÐÁË£¬ÕâͼÏñºÜÃ÷ÏÔÖ»×öÁËÒ»°ë...
6Â¥2014-01-16 16:14:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cry_S_tal

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by fatpig8832 at 2014-01-16 16:14:51
·Ö¿ª×ö¾ÍÐÐÁË£¬ÕâͼÏñºÜÃ÷ÏÔÖ»×öÁËÒ»°ë...

ÄãµÄÒâ˼ÊÇÔÚÇ°ÃæµÄ¹Ø¼ü×ÖÉÏÔÙ¼ÓÒ»¸öforward »¹ÊÇ reverseÄØ£¿Õâ¸öͼÃèÊöµÄÊǹý¶É̬µ½·´Ó¦Îï¡£
ÌìÉúÎҲıØÓÐÓÃ
7Â¥2014-01-16 16:45:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by Cry_S_tal at 2014-01-16 16:45:40
ÄãµÄÒâ˼ÊÇÔÚÇ°ÃæµÄ¹Ø¼ü×ÖÉÏÔÙ¼ÓÒ»¸öforward »¹ÊÇ reverseÄØ£¿Õâ¸öͼÃèÊöµÄÊǹý¶É̬µ½·´Ó¦Îï¡£...

forwardºÍreverse¶¼Òª×ö£¬ÒòΪ²¢Ã»Óй涨forward¾ÍÒ»¶¨È¥ÄãµÄ²úÎïÇÒreverseÒ»¶¨È¥ÄãµÄ·´Ó¦Îï...

Ò»¸ö·´Ó¦µÄ²úÎïºÍ·´Ó¦ÎïÖ»ÊÇÄãÖ÷¹ÛÉ϶¨µÄ£¬ÊÂʵÉÏËüÃÇÊÇ¿ÉÒÔ»¥Ïà»»³ÆºôµÄ...
8Â¥2014-01-16 17:57:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Cry_S_tal

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
8Â¥: Originally posted by fatpig8832 at 2014-01-16 17:57:52
forwardºÍreverse¶¼Òª×ö£¬ÒòΪ²¢Ã»Óй涨forward¾ÍÒ»¶¨È¥ÄãµÄ²úÎïÇÒreverseÒ»¶¨È¥ÄãµÄ·´Ó¦Îï...

Ò»¸ö·´Ó¦µÄ²úÎïºÍ·´Ó¦ÎïÖ»ÊÇÄãÖ÷¹ÛÉ϶¨µÄ£¬ÊÂʵÉÏËüÃÇÊÇ¿ÉÒÔ»¥Ïà»»³ÆºôµÄ......

ʵÔÚ¸Ðл£¡ ÎÒÒÑÁ˽âÕýÔÚ½øÐÐÖС£¡£¡£
ÌìÉúÎҲıØÓÐÓÃ
9Â¥2014-01-16 21:36:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Cry_S_tal µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢Çóµ÷¼Á +3 ¦Á____ 2026-03-22 3/150 2026-03-22 21:28 by zhq0425
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +5 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 5/250 2026-03-22 16:42 by tcx007
[¿¼ÑÐ] 275Çóµ÷¼Á +6 shansx 2026-03-22 8/400 2026-03-22 15:27 by barlinike
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á£¨Ê³Æ·¹¤³Ì£© +4 Sxy112 2026-03-21 6/300 2026-03-22 15:26 by ÎÞи¿É»÷111
[¿¼ÑÐ] ×ÊÔ´Óë»·¾³ µ÷¼ÁÉêÇë(333·Ö) +5 holy J 2026-03-21 5/250 2026-03-21 22:42 by Catalysis25
[¿¼ÑÐ] ³õÊÔ 317 +7 °ëÀ­Ô±û 2026-03-20 7/350 2026-03-21 22:26 by peike
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶ 348·ÖÇóµ÷¼Á +3 ¶¬´Ç. 2026-03-17 5/250 2026-03-21 18:47 by ѧԱ8dgXkO
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +11 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 11/550 2026-03-21 18:23 by ѧԱ8dgXkO
[¿¼ÑÐ] 278Çóµ÷¼Á +9 ÑÌ»ðÏÈÓÚ´º 2026-03-17 9/450 2026-03-21 17:47 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏ 271Çóµ÷¼Á +5 Õ¹ÐÅÔÃ_ 2026-03-21 5/250 2026-03-21 17:29 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ£¨»ª¶«£© ±¾¿ÆÆë³¹¤Òµ´óѧ +3 ʯÄÜΰ 2026-03-17 3/150 2026-03-21 02:22 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +10 S.H1 2026-03-18 10/500 2026-03-20 23:51 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +8 С²Ä»¯±¾¿Æ 2026-03-18 8/400 2026-03-20 23:16 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] 261ÇóBÇøµ÷¼Á£¬¿ÆÑо­Àú·á¸» +3 Å£Ä̺Üæ 2026-03-20 4/200 2026-03-20 19:34 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +7 heming3743 2026-03-16 7/350 2026-03-20 19:31 by zhukairuo
[¿¼²©] É격26Äê +3 °Ë6°Ë68 2026-03-19 3/150 2026-03-19 19:43 by nxgogo
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û