| ²é¿´: 1118 | »Ø¸´: 11 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[½»Á÷]
¡¾ÇóÖú¡¿ÈܼÁ»¯¡¯ÓÐÖÊ×Ó×ªÒÆµÄ¹ý¶É̬ѰÕÒ³ö´í
|
|||
|
ÈܼÁ»¯Ð§Ó¦¼ÆËãʱ ¶à´Î³öÏÖÀàËÆµÄÇé¿ö£¬Çëǰ±²Ãǰïæ¿´¿´ÊÇʲô벡¡£Ð»Ð»£¡ ÊäÈëÃüÁÈܼÁ»¯Ð§Ó¦ÏÂÕÒ¹ý¶É̬£©£º %chk=402ts.chk %rwf=x1,200MW,x2,200MW,x3,200MW,x4,200MW,x5,200MW,x6,200MW,x7,-1 %mem=500mb %nproc=1 # Opt(QST3,Noeigen,maxcycle=1000) B3LYP/6-31+g(d,p) pop=nbo freq scrf=(IEFPCM,read,solvent=water) ¡¡£¨ÏÂÃæÊDzúÎï¡¢·´Ó³Îï¡¢¹ý¶É̬µÄ·Ö×ÓÐÅÏ¢£©£¨ÓùýÕâ×éÃüÁîÔø¾¼ÆËã³ö¹ý¹ý¶É̬£© Êä³öÎļþ×îºó²¿·Ö£º United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 13 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. Error termination via Lnk1e in e:\g03\l301.exe at Wed Jan 01 12:43:01 2003. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 1338 Int= 0 D2E= 0 Chk= 1 Scr= 1 ps:Õæ¿Õ״̬ÏÂÄÜËãÏÂÈ¥¡£ ÎұȽÏÁËÒ»ÏÂÓÃͬһÐÐÃüÁÄǸöÔø¾Ëã³öÀ´µÄºÍÕâЩËã²»³öÀ´µÄÇø±ðÊÇ£ºËã²»³öÀ´µÄ¹²Í¬µãÊÇÔÚÈܼÁ»¯Ð§Ó¦ÏÂÕÒ¹ý¶É̬¶¼ÓÐÖÊ×ÓÇâµÄ×ªÒÆ£¬³öÀ´½á¹ûµÄûÓÐÖÊ×ÓÇâ×ªÒÆ¡£¶øÇÒoutÎļþÖÐҲ˵¡°UA0: Hydrogen 13 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results.¡±ÆäÖÐH13¾ÍÊÇ×ªÒÆµÄÖÊ×Ó¡£ ÇëÎÊÄܲ»ÄܸøÖ¸µ¼Ò»Ï£¬¸ÃÔõÑùÐ޸IJÅÄÜÍùÏÂËã¡£ÐÄÇа¡¡£Ð»Ð»À²£¡£¡£¡ |
» ²ÂÄãϲ»¶
070300×Ü·Ö298Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§Ñ§Ë¶307Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ158È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
ÀíÂÛÓë¼ÆË㻯ѧ·½Ïòµ÷¼Á¡ª¡ª³õÊÔ388·Ö£¨Êýѧ144£©
ÒѾÓÐ1È˻ظ´
A Çø¹ýÏ߾ͿÉÉê£¡ÖØÇìË«·Ç¹«°ì¸ßУ 0856µ÷¼Á£¬½ÓÊÜ¿çרҵ£¡ÄÉÃײÄÁÏ / Èó»¬ÈÈÃÅ·½Ïò
ÒѾÓÐ0È˻ظ´
»¶Óµ÷¼Á³¤½Ê¦·¶Ñ§ÔºÌÀÀÏʦ¿ÎÌâ×éµÄ˶ʿÑо¿Éú
ÒѾÓÐ0È˻ظ´
˶ʿÑо¿Éúµ÷¼Á
ÒѾÓÐ0È˻ظ´
Öйúµç»ú¹¤³Ìѧ±¨µÄͶ¸åϵͳ
ÒѾÓÐ0È˻ظ´
Ͷ¸åÆÚ¿¯ÇóÖú
ÒѾÓÐ1È˻ظ´
½Î÷ʦ´ó»¯Ñ§¹¤³ÌѧԺµ÷¼Á½ñÍí0µã¿ª·Å£¡ ȱ¶î100¸ö£¬Ëٳ壡
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
ÎÒ²»ÊÇÂí¼×£¡
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 2022.9
- Ìû×Ó: 146
- ÔÚÏß: 16.5Сʱ
- ³æºÅ: 439626
- ×¢²á: 2007-10-17
- ÐÔ±ð: GG
- רҵ: ÎïÀí»¯Ñ§
4Â¥2008-09-05 23:50:26
ËÆºõ½â¾öÁËһСµãÎÊÌ⣬Ìù³öÀ´Çë´ó¼ÒÔÚ´Ë»ù´¡ÉϸøÖ¸µ¼Ò»Ï¶ÔijÇâÔ×Ó²»Í¬ÆäËûÔ×ӳɼüµÄ½á¹¹£¬ÀýÈçÖÊ×Ó×ªÒÆ·´Ó¦µÄ¹ý¶É̬£¬UA0Ä£Ðͽ«ÎÞ·¨¹¹½¨¿ÕѨ¡£´Ëʱ¿ÉÒÔʹÓÃGaussian 03µÄSPHEREONH=N¹Ø¼ü×ÖÔÚ¸ÃÇâÔ×ÓÖÐÐÄ´¦Ìí¼ÓÇòÌ壬NΪÊäÈëÎļþÖиÃÔ×ÓÔÚÔ×ÓÁбíÖеÄÐòÊý¡£Õâ¸ö¹Ø¼ü×ÖÓ¦¸ÃÊÇÎļþĩβһ¸ö¿ÕÐÐÖ®ºóÁíÆðÒ»ÐÐÊäÈë¡£ ¸Ðл´ó»°Î÷ÓÎÖеġ°fado"´óÏÀ ÎÒÕâÑù×öÁË£¬ÓÅ»¯ÄÜËãһȦÁË£¬³öÁËËĸö¡°NO"ÒÔºó£¬ÔÙ½øÐÐÏÂÒ»ÂÖ¼ÆËãÓÖ³öÏÖÁËÂ¥ÉÏÒ»ÑùµÄ´íÎó¡£Ò²¾ÍÊÇÖ»ÆðÁËÒ»´Î×÷Óᣰ¥£¬³îËÀÁË [ Last edited by ccc13 on 2008-9-11 at 19:09 ] |
2Â¥2008-09-05 08:58:02
alick1102
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 123.1
- Ìû×Ó: 117
- ÔÚÏß: 43.5Сʱ
- ³æºÅ: 591863
- ×¢²á: 2008-09-03
- רҵ: ÀíÂۺͼÆË㻯ѧ

3Â¥2008-09-05 09:44:07
tutu2000
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 499.8
- Ìû×Ó: 351
- ÔÚÏß: 95.2Сʱ
- ³æºÅ: 345082
- ×¢²á: 2007-04-14
- רҵ: ÎïÀíÓлú»¯Ñ§
5Â¥2008-09-08 21:37:57














»Ø¸´´ËÂ¥
ËÆºõ½â¾öÁËһСµãÎÊÌ⣬Ìù³öÀ´Çë´ó¼ÒÔÚ´Ë»ù´¡ÉϸøÖ¸µ¼Ò»ÏÂ