| ²é¿´: 2192 | »Ø¸´: 13 | ||||
ÀîÏþÈÞгæ (СÓÐÃûÆø)
|
[ÇóÖú]
l716´íÎóÔõô¸Ä
|
|||
|
ÇóÖú£¬ÊäÈëÎļþÈçÏ # b3lyp/6-311+g(d) Field=z+20 Opt=Z-Matrix NoSymm Z-Matrix optimization 0 3 B B 1 B1 Ti 2 B2 1 A1 B1 3.76110700 B2 1.88053700 A1 0.00000000 1 3 1.0 2 3 1.0 3 Êä³öÎļþ³öÏÖ Cartesian Forces: Max 0.012286089 RMS 0.005480913 Error on Z-matrix card number 3 angle Alpha is outside the valid range of 0 to 180. Conversion from Z-matrix to cartesian coordinates failed: ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 B 2 2 B 1 3.761107( 1) 3 3 Ti 2 1.880537( 2) 1 0.000( 3) ------------------------------------------------------------------------ Error termination via Lnk1e in C:\G03W\l716.exe at Fri Nov 23 16:37:03 2012. Job cpu time: 0 days 0 hours 4 minutes 8.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 1 Scr= 1 ÇóÖúÔõô¸Ä |
» ²ÂÄãϲ»¶
²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ2026¼¶Ñ§Êõ/רҵÐÍ˶ʿÑо¿Éú
ÒѾÓÐ19È˻ظ´
Çó´ß»¯×÷Óûù´¡µÚÈý°æ £¨Õ翪¼ª) ¿Î¼þ
ÒѾÓÐ3È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ66È˻ظ´
26Äê²ÄÁÏ/»¯Ñ§Ïà¹Ø×¨Òµ²©Ê¿Ñо¿ÉúÕÐÉú ÎÂÖÝ´óѧ»¯Ñ§Óë²ÄÁϹ¤³ÌѧԺ(26ÄêÇï¼¾Èëѧ)
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ1È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
ÉϺ£»ª¶«Àí¹¤´óѧ»úеÓ붯Á¦¹¤³ÌѧԺÏȽø²ÄÁÏÓëÖÆÔìÑо¿×éÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ2È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Õâ¸ö¾§ÌåµÄAÀà´íÎóÔõô¸Ä
ÒѾÓÐ7È˻ظ´
ÈçºÎ¸ÄÕâ¸öB´íÎó£¿
ÒѾÓÐ10È˻ظ´
Ð޸ĸåÒÑͶ£¬·¢ÏÖ´íÎ󣬸øÖ÷±à·¢¸öÓʼþ£¬ÊÇÓ¦¸ÃÖØÍ¶»¹Êǵȣ¿Ð»Ð»£¬¼±£¡
ÒѾÓÐ3È˻ظ´
Ò»°ãÓ¢ÎĸåдºÃÖ®ºó Ôõô¸ÄÓï·¨ºÍһЩÓï¾äµÄ´íÎó ´ó¼ÒÒ»°ã¶¼ÊÇÔõô×ßÕâ¸ö¹ý³ÌµÄ
ÒѾÓÐ18È˻ظ´
ºìÍâ¹âÆ× ʹÓÃorigin´¦ÀíͼÐÎʱ£¬ÐÞ¸ÄÇúÏß²ÎÊýʱ£¬¾Í»á³öÏÖorigin ³öÏÖ´íÎó£¿
ÒѾÓÐ11È˻ظ´
±à¼°ïÖúÐ޸ĵÄÓï·¨´íÎóÔÚÐÞ¸ÄÒâ¼ûÖÐÒªÖØÐÂÐðÊöÂð?
ÒѾÓÐ4È˻ظ´
¸å¼þÐÞ¸ÄÖз¢ÏÖÒ»´¦´íÎóÄÜÖ±½Ó¸Ä¹ýÀ´Âð£¿
ÒѾÓÐ6È˻ظ´
·µÐÞ¸åÖÐ×Ô¼º·¢ÏÖÁ˼¸´¦´íÎó£¬Éó¸åÈËûÓÐÌá³ö£¬Ò²ÐèÒª¸ü¸ÄºÍÔÚ¸ø±à¼µÄÐÅÖÐ˵Ã÷Âð
ÒѾÓÐ17È˻ظ´
offprint¶¼»ØÀ´ÁË£¬·¢ÏÖÓдíÎ󣬻¹ÄܸÄÂð£¿
ÒѾÓÐ12È˻ظ´
Ð޸ĸåÉÏ´«ºó·¢ÏÖÓбí´ï´íÎó
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿ÔõÑùÐÞ¸ÄÎå¸öBÀà´íÎó
ÒѾÓÐ3È˻ظ´
¡¾Çë½Ì¡¿ÔÚcheckcifÖгöÏÖaºÍb´íÎó£¬Ó¦¸ÃÈçºÎÐ޸ģ¿
ÒѾÓÐ5È˻ظ´
¼±ÇëºÃÐÄÈËÐÞ¸ÄÎÄ×Ö·Òë (Óï·¨±í´ï´íÎó)
ÒѾÓÐ3È˻ظ´
ÂÛÎÄÓï·¨´íÎóÐÞ¸ÄÇóÖú
ÒѾÓÐ7È˻ظ´
beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13000.7
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4672
- ÔÚÏß: 926.9Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ
¡ï ¡ï ¡ï
cenwanglai: ½ð±Ò+3, лл»Ø¸´~ 2012-11-28 10:26:02
cenwanglai: ½ð±Ò+3, лл»Ø¸´~ 2012-11-28 10:26:02
|
ÕâÊÇOpt=Z-MatrixËã·¨±¾ÉíµÄÎÊÌâ¡£z¾ØÕóÐèҪʹÓÃWinsonµÄB¾ØÕ󣬵±Óöµ½0»ò180¶ÈµÄÏßÐμü½Ç£¬WinsonÊéÉϵÄB¾ØÕó¹«Ê½³öÏÖ0·Öĸ£¬Òò´Ë³ÌÐò½ûֹʹÓÃÏßÐμü½Ç¡£ÐèÒª¶¨ÒåÐéÔ×Ó£¬±ÜÃâÏßÐμü½ÇµÄ³öÏÖ¡£»òÕ߸ÄÓÃÖ±½Ç×ø±ê»òÈßÓàÄÚ×ø±êÓÅ»¯¡£ ÔÚÄãµÄÊäÈëÖУ¬ÒѾ°Ñ0¶È½Çµ±×÷±»ÓÅ»¯µÄ±äÁ¿£¬Òò´Ë¸Ä³ÉÆäËûÖµ¾Í¿ÉÒÔ½â¾öÎÊÌâ¡£ |

6Â¥2012-11-25 22:21:56
¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
cenwanglai: ½ð±Ò+2, ~~ 2012-11-28 10:26:13
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
cenwanglai: ½ð±Ò+2, ~~ 2012-11-28 10:26:13
|
±¾ÌûÄÚÈݱ»ÆÁ±Î |
2Â¥2012-11-23 22:27:30
wang_dan1990
ľ³æ (СÓÐÃûÆø)
·çóÝ
- Ó¦Öú: 22 (СѧÉú)
- ½ð±Ò: 3098.8
- Ìû×Ó: 105
- ÔÚÏß: 64.9Сʱ
- ³æºÅ: 1421854
- ×¢²á: 2011-09-29
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
3Â¥2012-11-24 08:05:52
ÀîÏþÈÞ
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 65
- Ìû×Ó: 84
- ÔÚÏß: 64.3Сʱ
- ³æºÅ: 1977854
- ×¢²á: 2012-09-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2012-11-25 18:42:22
ÀîÏþÈÞ
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 65
- Ìû×Ó: 84
- ÔÚÏß: 64.3Сʱ
- ³æºÅ: 1977854
- ×¢²á: 2012-09-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2012-11-25 18:43:10
ÀîÏþÈÞ
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 65
- Ìû×Ó: 84
- ÔÚÏß: 64.3Сʱ
- ³æºÅ: 1977854
- ×¢²á: 2012-09-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2012-11-26 09:36:13
ÀîÏþÈÞ
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 65
- Ìû×Ó: 84
- ÔÚÏß: 64.3Сʱ
- ³æºÅ: 1977854
- ×¢²á: 2012-09-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
8Â¥2012-11-26 09:37:13
beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13000.7
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4672
- ÔÚÏß: 926.9Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ

9Â¥2012-11-26 12:03:13
ÀîÏþÈÞ
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 65
- Ìû×Ó: 84
- ÔÚÏß: 64.3Сʱ
- ³æºÅ: 1977854
- ×¢²á: 2012-09-05
- רҵ: ÀíÂۺͼÆË㻯ѧ
10Â¥2012-11-27 10:01:49













»Ø¸´´ËÂ¥
ÀîÏþÈÞ