| ²é¿´: 3486 | »Ø¸´: 22 | ||
madelineliгæ (СÓÐÃûÆø)
|
[ÇóÖú]
ÐÂÊÖÇóÖú£¬¸ß˹¼ÆËã³öÏÖÎÊÌâ~
|
|
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖú£ºÓøß˹¼ÆË㣬×ÜÊdzöÏÖ2070´íÎó´úÂ룬Çë´óÏÀÃǰï°ïæ
ÒѾÓÐ5È˻ظ´
Çë½ÌLSDA+U¼ÆËãµÄÎÊÌâ
ÒѾÓÐ24È˻ظ´
߲߸£¨100¡ª150¸öÔ×Ó£©¸ß˹¼ÆËãµÄ¼ÆËã»úÅäÖÃÎÊÌâ
ÒѾÓÐ14È˻ظ´
Ϊʲôһ¼ÆËã¾Í»á³öÏÖϵͳÕÒ²»µ½Ö¸¶¨ÎļþÄØ£¿Çó¸ß˹´óÉñ½â´ð°¡....
ÒѾÓÐ5È˻ظ´
CoµÄ¼ÆËãÎÊÌ⣡ÐÂÊÖÇóÖú
ÒѾÓÐ10È˻ظ´
Çë½ÌÏòÁ¿QÂú×ã¸ß˹·Ö²¼£¬ÓÃmatlabÈçºÎ±íʾ£¿
ÒѾÓÐ11È˻ظ´
ÇóÖú¸ß˹½Å±¾Í¬Ê±Ìá½»Á½¸öÈÎÎñ£¬Ò»¸ö½áÊø£¬ÁíÒ»¸öÒ²½áÊøÁË
ÒѾÓÐ8È˻ظ´
¸ß˹¼ÆËãµ¥µãÄܳö´í
ÒѾÓÐ7È˻ظ´
Çë¸ß˹ר¼Ò°ï棬лл£¡£¡
ÒѾÓÐ6È˻ظ´
ÇóÖú ¼ÆËãÅݵãµÄÎÊÌâ
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËãtdµÄÎÊÌâ
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËãʱÎÞÔµÎÞ¹ÊÖжϵÄÎÊÌâ
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÖмÆËã³öÀ´µÄƵÂʵ¥Î»ÊÇʲô
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿¸ß˹ÔËÐгö´íÁË¡£
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËãÈÈÁ¦Ñ§Êý¾Ý½á¹û·ÖÎöÖÐÓöµ½µÄÎÊÌâ
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã³ö´í
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã·Ö×Ó·¼ÏãÐÔ³ö´í
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã³ö´íÁË
ÒѾÓÐ9È˻ظ´

ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
8Â¥2013-11-01 08:51:35
fubest
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 97 (³õÖÐÉú)
- ½ð±Ò: 8279.4
- É¢½ð: 10
- ºì»¨: 2
- Ìû×Ó: 869
- ÔÚÏß: 735.7Сʱ
- ³æºÅ: 626016
- ×¢²á: 2008-10-14
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2013-10-31 15:56:07
madelineli
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 111
- Ìû×Ó: 134
- ÔÚÏß: 25.3Сʱ
- ³æºÅ: 2161098
- ×¢²á: 2012-12-02
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ

3Â¥2013-10-31 16:47:56
Voland
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 32 (СѧÉú)
- ½ð±Ò: 1102.6
- ºì»¨: 9
- Ìû×Ó: 167
- ÔÚÏß: 74.2Сʱ
- ³æºÅ: 2124041
- ×¢²á: 2012-11-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

4Â¥2013-10-31 20:52:44
madelineli
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 111
- Ìû×Ó: 134
- ÔÚÏß: 25.3Сʱ
- ³æºÅ: 2161098
- ×¢²á: 2012-12-02
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ

5Â¥2013-11-01 08:00:05
ǹÏÂÓλê
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 718 (²©ºó)
- ½ð±Ò: 8336.9
- É¢½ð: 175
- ºì»¨: 80
- Ìû×Ó: 1498
- ÔÚÏß: 542.6Сʱ
- ³æºÅ: 2620258
- ×¢²á: 2013-08-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
6Â¥2013-11-01 08:37:37
madelineli
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 111
- Ìû×Ó: 134
- ÔÚÏß: 25.3Сʱ
- ³æºÅ: 2161098
- ×¢²á: 2012-12-02
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
#p b3lyp/ gen pseudo=read OPT Cu(NH)4p-n3 0 2 Cu(NH)4p-n3 0 2 Cu -2.271 -1.662 1.620 N -2.887 -3.204 0.813 N -2.876 -1.595 3.362 N -2.894 -0.192 0.694 N -0.425 -1.658 1.610 C -6.492 -1.810 1.756 C -7.887 -1.575 1.635 C -8.411 -0.275 1.865 C -7.540 0.790 2.216 C -6.145 0.555 2.337 C -5.621 -0.745 2.108 C -4.151 -0.995 2.248 N -8.080 2.125 2.464 C 4.458 -1.565 1.315 C 4.040 -1.177 0.014 C 2.656 -1.129 -0.302 C 1.691 -1.471 0.682 C 2.108 -1.835 1.989 C 3.490 -1.859 2.313 N 4.934 -0.828 -1.103 O 6.087 -1.340 -1.478 C 0.233 -1.433 0.344 O 4.633 0.217 -1.452 H -2.552 -3.241 -0.149 H -3.902 -3.161 0.729 H -2.532 -2.407 3.874 H -3.891 -1.697 3.374 H -2.554 0.660 1.140 H -3.909 -0.139 0.784 H -0.080 -2.470 2.121 H -0.084 -0.857 2.142 H -6.085 -2.814 1.569 H -8.563 -2.402 1.372 H -9.493 -0.095 1.780 H -5.471 1.378 2.619 H -4.071 -0.568 3.273 H -4.071 -0.568 3.273 H -9.114 2.292 2.382 H -7.431 2.911 2.715 H 5.530 -1.629 1.551 H 2.332 -0.838 -1.312 H 1.361 -2.108 2.749 H 3.811 -2.095 3.338 H 0.104 -1.567 -0.753 H 0.097 -0.971 -0.659 Cu 0 Lanl2mb **** C N O H 0 6-21G(3df,3pd) **** Cu 0 lanl2mb |

7Â¥2013-11-01 08:44:20
Voland
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 32 (СѧÉú)
- ½ð±Ò: 1102.6
- ºì»¨: 9
- Ìû×Ó: 167
- ÔÚÏß: 74.2Сʱ
- ³æºÅ: 2124041
- ×¢²á: 2012-11-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

9Â¥2013-11-01 09:36:44
madelineli
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 111
- Ìû×Ó: 134
- ÔÚÏß: 25.3Сʱ
- ³æºÅ: 2161098
- ×¢²á: 2012-12-02
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ

10Â¥2013-11-01 09:39:31









»Ø¸´´ËÂ¥
30