²é¿´: 1620  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zzu7788321

Ìú³æ (³õÈëÎÄ̳)

[ÇóÖú] Wittig·´Ó¦ËÄÔ²»·¿ª»·£¬ÖмäÌåµ½ÁÑ»·µÄ¹ý¶É̬ÄÜÀÝÊǸºµÄÔõô½âÊÍ¡£

opt=(calcfc,ts,notrustupdate,maxstep=2) freq b3lyp/6-31g(d,p)
×öËÄÔ²»·ÖмäÌåMµÄЭͬÁÑ»·£¬ÓÃQST2ºó³éµãÔÙTS·½·¨µÃµ½ÁËÒ»¸ö¹ý¶É̬TS¡£TSÐ鯵-57Õñ¶¯Ä£Ê½Ö¸ÏòÖмäÌåºÍ²úÎµ«IRCÅܲ»¶¯£ºÆæ¹ÖµÄÊǼÓÍêZPE½ÃÕýÄܺó·¢ÏÖÖмäÌåMÄÜÁ¿±ÈÁÑ»·µÄTS¸ß£¬²»¼ÓʱM±ÈTSµÍ¡£ÌýʦÐֵġ£ÅÜIRC£¬Á½±ßÅÜ£¬¶¼ÊǵÚÒ»¸ö¾Í¶ÏÁË¡£µ«ÊÇ·Ö±ðÄöÏÁ˵ĵãÄÜÓÅ»¯µ½ÖмäÌåMºÍÍêÈ«ÁÑ»·µÄ²úÎ¶øÓÉ·´ÏòIRC¶ÏµãÓÅ»¯µ½ÖмäÌåµÄÇúÏß¼¸ºõÊÇÆ½µÄ£¬ÖмäÓÐÒ»¸ö´óÍ»Æð¡£
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzu7788321

Ìú³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
5Â¥: Originally posted by lixiaoyan326 at 2013-08-13 14:40:53
ÐéÆµÌ«µÍ£¬¿ÉÄܲ»ÊÇÄãÒªµÄ¹ý¶É̬

¿ÉÊÇÎÒ˵ÁË¡£Ð鯵µÄÕñ¶¯Ä£Ê½ÕýºÃ¶ÔÓ¦ÎÒÏëÒªµÄÖмäÌåºÍ²úÎ¶øÇÒÄÃÄÜÅܳöÀ´µÄIRCµÄµãÒ²ÄÜÓÅ»¯³öÀ´ÖмäÌåºÍ²úÎï¡£
7Â¥2013-08-13 20:21:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

zzu7788321

Ìú³æ (³õÈëÎÄ̳)

²¹Ò»¾ä£¬scrf=£¨smd,solvent=xxx£©ºó£¬ÄÜÁ¿ÒÀ¾ÉÊÇÖмäÌå±ÈÁÑ»·¹ý¶É̬¸ß¡£
2Â¥2013-08-12 11:37:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzu7788321

Ìú³æ (³õÈëÎÄ̳)

M.log(HF=-2111.6004311)
        Line 32682:  Sum of electronic and zero-point Energies=          -2110.951733¸ß
        Line 32683:  Sum of electronic and thermal Energies=             -2110.910827¸ß
        Line 32684:  Sum of electronic and thermal Enthalpies=           -2110.909883¸ß
        Line 32685:  Sum of electronic and thermal Free Energies=        -2111.030249
TS(HF=-2111.6002121¸ß)
        Line 21823:  Sum of electronic and zero-point Energies=          -2110.952100
        Line 21824:  Sum of electronic and thermal Energies=             -2110.911828
        Line 21825:  Sum of electronic and thermal Enthalpies=           -2110.910884
        Line 21826:  Sum of electronic and thermal Free Energies=        -2111.029617¸ß
3Â¥2013-08-12 11:55:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

t13340033021

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gkf¸ß: ½ð±Ò+1 2013-08-13 19:03:45
¹û¶ÏTSÊÇ´íµÄ ºÇºÇ
¼×ÍéÎÞµÐ
4Â¥2013-08-12 20:32:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 309Çóµ÷¼Á +4 gajsj 2026-03-25 5/250 2026-03-26 00:27 by Dyhoer
[¿¼ÑÐ] ÉúÎï¼¼ÊõÓ빤³Ì +3 1294608413 2026-03-25 4/200 2026-03-25 18:02 by 1294608413
[¿¼ÑÐ] ÍøÂç¿Õ¼ä°²È«0839Õе÷¼Á +4 w320357296 2026-03-25 6/300 2026-03-25 17:59 by 255671
[¿¼ÑÐ] 085602 289·ÖÇóµ÷¼Á +7 WWWÎ÷Î÷¸¥Ë¹ 2026-03-24 7/350 2026-03-25 14:28 by 3Strings
[¿¼ÑÐ] 281Çóµ÷¼Á +4 Koxui 2026-03-24 5/250 2026-03-25 11:38 by userper
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +9 A-¶ßÀ²ZÃÎ 2026-03-23 15/750 2026-03-25 11:18 by Ainin_
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +6 ÄÌÓͲÝÝ®. 2026-03-22 7/350 2026-03-25 10:00 by shangxh
[¿¼ÑÐ] BÇø¿¼Ñе÷¼Á +4 yqdszhdap£­ 2026-03-22 5/250 2026-03-25 08:51 by baoball
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +6 @taotao 2026-03-19 6/300 2026-03-25 08:37 by ľÍÐζ¶
[¿¼ÑÐ] 0856²ÄÁÏר˶353Çóµ÷¼Á +6 NIFFFfff 2026-03-20 6/300 2026-03-24 21:02 by helloÆßÆß
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] 341Çóµ÷¼Á(Ò»Ö¾Ô¸ºþÄÏ´óѧ070300) +5 ·¬ÇÑÍ·--- 2026-03-22 6/300 2026-03-23 23:45 by Txy@872106
[¿¼ÑÐ] ÉúÎïѧһ־Ը985£¬·ÖÊý349Çóµ÷¼Á +6 zxts12 2026-03-21 9/450 2026-03-23 18:37 by macy2011
[¿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] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-20 7/350 2026-03-21 16:36 by barlinike
[»ù½ðÉêÇë] ѧУÒѾ­Ìá½»µ½NSFC£¬»¹ÄÜÐÞ¸ÄÂ𣿠40+4 babangida 2026-03-19 9/450 2026-03-21 16:12 by babangida
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û