| ²é¿´: 933 | »Ø¸´: 5 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
gaohongmei128½ð³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿NBOÊä³öÖеçºÉ×ªÒÆÐÅÏ¢Ôõô¿´
|
||
|
¡¾ÇóÖú¡¿NBOÊä³öÖеçºÉ×ªÒÆÐÅÏ¢Ôõô¿´£¬Ð»Ð»¸ßÊÖÖ¸µã Êä³öÎļþµÄÄDz¿·ÖÊý¾Ý¶ÔÓ¦ µçºÉ×ªÒÆ (i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 42. RY*( 2) N 3 0.63 1.39 0.026 1. BD ( 1) C 1 - H 2 / 70. RY*( 1) O 6 1.06 1.33 0.034 1. BD ( 1) C 1 - H 2 /121. BD*( 1) N 3 - H 5 4.04 0.98 0.056 2. BD ( 1) C 1 - N 3 / 70. RY*( 1) O 6 0.60 1.63 0.028 ............. ............. ÆäÖÐ 0.026£¬0.034£¬0.028ÊÇ·Ö±ðµÄ×ªÒÆµÄµçºÉµÄÊýÖµÂ𣿣¿£¿Ð»Ð»£¡£¡ [ Last edited by gaohongmei128 on 2008-5-7 at 11:11 ] |
» ²ÂÄãϲ»¶
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
¡¾211²©Ê¿ÕÐÉú¡¿»·¾³»¯Ñ§¡¢µØÑ§¡¢¶¾Àí·½Ïò£¬Éó¤ÎÛȾÎïÇ¨ÒÆ×ª»¯½µ½â¡¢¼ÆËãÄ£ÄâÕßÓÅÏÈ
ÒѾÓÐ17È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ246È˻ظ´
ÇóÖúÈçºÎÀûÓÃvasp¼ÆËã´Å¹â¿Ë¶ûЧӦ
ÒѾÓÐ1È˻ظ´
070300×Ü·Ö298Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§Ñ§Ë¶307Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
ÀíÂÛÓë¼ÆË㻯ѧ·½Ïòµ÷¼Á¡ª¡ª³õÊÔ388·Ö£¨Êýѧ144£©
ÒѾÓÐ1È˻ظ´
µ÷¼ÁÕÐÉú
ÒѾÓÐ7È˻ظ´
ºÓÄÏÀí¹¤´óѧ»¯¹¤Ñ§ÔºÕÐÊÕµ÷¼ÁÉúÀ²£¡
ÒѾÓÐ1È˻ظ´
˶ʿÑо¿Éúµ÷¼Á
ÒѾÓÐ0È˻ظ´
Ͷ¸åÆÚ¿¯ÇóÖú
ÒѾÓÐ1È˻ظ´
sxguoch
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1226.4
- É¢½ð: 110
- ºì»¨: 1
- Ìû×Ó: 195
- ÔÚÏß: 15.8Сʱ
- ³æºÅ: 425493
- ×¢²á: 2007-07-26
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2008-05-08 08:51:22
gaohongmei128
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1684.5
- É¢½ð: 13
- Ìû×Ó: 239
- ÔÚÏß: 181.6Сʱ
- ³æºÅ: 471246
- ×¢²á: 2007-11-30
- רҵ: ÓлúºÏ³É
3Â¥2008-05-08 10:49:46
tsihu
¾èÖú¹ó±ö (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 101.8
- É¢½ð: 9
- Ìû×Ó: 188
- ÔÚÏß: 10.3Сʱ
- ³æºÅ: 470675
- ×¢²á: 2007-11-29
- ÐÔ±ð: GG
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§

4Â¥2008-05-08 11:41:17
maomao6972
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3213.8
- É¢½ð: 50
- ºì»¨: 2
- Ìû×Ó: 1379
- ÔÚÏß: 345.6Сʱ
- ³æºÅ: 260596
- ×¢²á: 2006-06-18
- ÐÔ±ð: GG
- רҵ: ¼ÆË㻯ѧ
NBO·ÖÎö
¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл
lei0736(½ð±Ò+2,VIP+0):лл
|
http://www.cup.uni-muenchen.de/oc/zipse/compchem/pop/nbo2.html Õâ¸öÊÇÀûÓü×ȩΪÀýÏêϸ½éÉÜNBO·ÖÎö£¬ÀïÃæ¶Ôÿ¸öÊý¾Ý¶¼ÓÐÏ꾡µÄ½âÊÍ~~ |
5Â¥2008-05-11 01:27:39
gaohongmei128
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1684.5
- É¢½ð: 13
- Ìû×Ó: 239
- ÔÚÏß: 181.6Сʱ
- ³æºÅ: 471246
- ×¢²á: 2007-11-30
- רҵ: ÓлúºÏ³É
6Â¥2008-05-11 09:29:48














»Ø¸´´ËÂ¥