°æ¿éµ¼º½
ÕýÔÚ¼ÓÔØÖÐ...
¿Í»§¶ËAPPÏÂÔØ
ÂÛÎĸ¨µ¼
µ÷¼ÁС³ÌÐò
怬
×¢²á
Ìû×Ó
Ìû×Ó
Óû§
±¾°æ
Ó¦¡¶ÍøÂ簲ȫ·¨¡·ÒªÇó£¬×Ô2017Äê10ÔÂ1ÈÕÆð£¬Î´½øÐÐʵÃûÈÏÖ¤½«²»µÃʹÓû¥ÁªÍø¸úÌû·þÎñ¡£Îª±£ÕÏÄúµÄÕʺÅÄܹ»Õý³£Ê¹Óã¬Ç뾡¿ì¶ÔÕʺŽøÐÐÊÖ»úºÅÑéÖ¤£¬¸ÐлÄúµÄÀí½âÓëÖ§³Ö£¡
24СʱÈÈÃŰæ¿éÅÅÐаñ
>
ÂÛ̳¸üÐÂÈÕÖ¾
(774)
>
¿¼ÑÐ
(154)
>
µ¼Ê¦ÕÐÉú
(122)
>
³æÓÑ»¥Ê¶
(36)
>
ÐÝÏйàË®
(8)
>
ÕÐÆ¸ÐÅÏ¢²¼¸æÀ¸
(7)
>
˶²©¼ÒÔ°
(6)
>
Óлú½»Á÷
(6)
>
»ù½ðÉêÇë
(5)
>
¿¼²©
(5)
>
²©ºóÖ®¼Ò
(4)
>
ÕÒ¹¤×÷
(4)
>
º£Íⲩºó
(3)
>
ÎÄÏ×ÇóÖú
(3)
>
ÂÛÎÄͶ¸å
(3)
>
ÂÛÎĵÀºØÆí¸£
(2)
Сľ³æÂÛ̳-ѧÊõ¿ÆÑл¥¶¯Æ½Ì¨
»
¼ÆËãÄ£ÄâÇø
»
Á¿×Ó»¯Ñ§
»
Gaussian
»
¡¾ÇóÖú¡¿¼ÆËãÆµÂÊÕâÑùÕý³£½áÊøµÄ½á¹ûÕý³£Âð£¿
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
4
1/1
·µ»ØÁбí
²é¿´: 610 | »Ø¸´: 3
Ö»¿´Â¥Ö÷
@ËûÈË
´æµµ
лظ´ÌáÐÑ
(ºöÂÔ)
ÊÕ²Ø
ÔÚAPPÖв鿴
xiaowu787
ľ³æ
(ÕýʽдÊÖ)
Ó¦Öú: 1
(Ó×¶ùÔ°)
½ð±Ò: 1406.9
É¢½ð: 95
ºì»¨: 1
Ìû×Ó: 550
ÔÚÏß: 430.3Сʱ
³æºÅ: 326816
×¢²á: 2007-03-18
ÐÔ±ð: GG
[½»Á÷]
¡¾ÇóÖú¡¿¼ÆËãÆµÂÊÕâÑùÕý³£½áÊøµÄ½á¹ûÕý³£Âð£¿
ÒÑÓÐ3È˲ÎÓë
ÓÅ»¯ÒÔºó¼ÆËãÆµÂÊʱ£¬Ôõô²ÅÁ½¸öyes¾Í½áÊøÁË£¬ÕâÑùµÄ½á¹ûÕý³£Â𣿿´ÁËÒ»ÏÂÆµÂÊ£¬Ò²Ã»ÓÐÐ鯵
CODE:
D30 1.59482 -0.00001 0.00000 -0.03333 -0.03333 1.56149
Item Value Threshold Converged?
Maximum Force 0.000041 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.396523 0.001800 NO
RMS Displacement 0.081740 0.001200 NO
Predicted change in Energy=-2.209364D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-PC01\Freq\RB3LYP\GenECP\Mo5O15\U06\07-Dec-2010\0\\#N Geom=All
Check Guess=Read SCRF=Check GenChk RB3LYP/GenECP Freq\\Title Card Requ
ired\\0,1\Mo,0.0853456797,-0.1004615687,0.0290399166\O,0.0174039269,-0
.0363383101,1.9342894889\O,1.724213659,-0.0840742522,-0.6315677311\O,-
0.8886749062,1.4650526855,-0.3434652821\O,-0.7413626016,-1.4780692809,
-0.5580755563\Mo,-1.8635488738,2.9003954675,0.5245652937\O,-1.55435308
7,2.3335240998,2.3542589314\Mo,-0.7347598051,0.9757016584,3.3653520503
.......
Job cpu time: 0 days 0 hours 41 minutes 10.8 seconds.
File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 14 Scr= 1
Normal termination of Gaussian 03 at Tue Dec 7 16:53:10 2010.
»Ø¸´´ËÂ¥
» ²ÂÄãϲ»¶
·Ö×Ó¶¯Á¦Ñ§Ä£ÄâºÏ×÷ÐèÇó
ÒѾÓÐ3È˻ظ´
¾Å½Ñ§Ôº2026Äê×îи߲ã´ÎÈ˲ÅÕÐÆ¸¹«¸æ
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ280È˻ظ´
ÉîÛÚÐÅÏ¢Ö°Òµ¼¼ÊõѧԺ2026Äê½ÌʦÕÐÆ¸¹«¸æ£¨×îУ©
ÒѾÓÐ0È˻ظ´
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸ÄÏʦ´ó0703»¯Ñ§ 275Çóµ÷¼Á
ÒѾÓÐ6È˻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´
Öйúµç»ú¹¤³Ìѧ±¨µÄͶ¸åϵͳ
ÒѾÓÐ0È˻ظ´
¸ß¼¶»Ø¸´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¸÷λ´óÏÀ£¬ÎÒ¿ÉÒÔÓÅ»¯½á¹¹£¬µ«Ö»ÒªÒ»¼ÆËãÆµÂʾͳöÏÖÏÂÃæµÄÎÊÌ⣿
ÒѾÓÐ4È˻ظ´
¸ß˹¼ÆËã΢¹Û¶¯Á¦Ñ§Ñо¿-¼ÆËã½á¹û£ºÄæ·´Ó¦ËÙÂʳ£Êý´óÓÚÕý·´Ó¦ËÙÂʳ£Êý ÊÇ·ñÕý³£
ÒѾÓÐ14È˻ظ´
ΪʲôÎÒµÄgaussianÎļþ¼ÆËã×îÖÕ¶¼ÊÇ·ÇÕý³£½áÊø£¬¶øÇÒûÓÐgibbs×ÔÓÉÄÜÕâÒ»Ïî¡£
ÒѾÓÐ5È˻ظ´
ÌáʾVERY BAD NEWS! £¬µ«¼ÆËãÕý³£½áÊø,ʲôÔÒò£¿
ÒѾÓÐ3È˻ظ´
Abinit ÐÂ¾É°æ¼ÆËã½á¹û²î±ð¶à´ó¿ÉÒÔÈÏΪÕý³££¬Ã»Óа²×°´íÎóÖ®ÀàµÄÎÊÌâ¡£
ÒѾÓÐ4È˻ظ´
DMol3¼ÆËãÆµÂʲ»ÊÕÁ²
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿¼ÆËãÆµÂÊʱ³ö´í
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿ÇëÎÊ£¬aninit¼ÆËãÔõôËãÕý³£½áÊø£¿
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿¸ß˹¼ÆËã·ÇÕý³£½áÊø
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿MS5.0ÖÐDmol3¼ÆËãÆµÂÊÎÊÌâ
ÒѾÓÐ21È˻ظ´
¡¾ÌÖÂÛ¡¿LAMMPS ÔÚ¸ßÐÔÄܼÆËã»úÉϲâÊÔ£¬ÕâÑùµÄ½á¹ûÕý³£Âð
ÒѾÓÐ5È˻ظ´
¡¾ÌÖÂÛ¡¿Ö±½Ó½øÐÐÆµÂʼÆËãÓÐÒâÒåÂð£¿
ÒѾÓÐ9È˻ظ´
1Â¥
2010-12-12 12:09:52
ÒÑÔÄ
»Ø¸´´ËÂ¥
¹Ø×¢TA
¸øTA·¢ÏûÏ¢
ËÍTAºì»¨
TAµÄ»ØÌû
ykwang
½ð³æ
(ÕýʽдÊÖ)
Ó¦Öú: 0
(Ó×¶ùÔ°)
½ð±Ò: 3171.7
ºì»¨: 1
Ìû×Ó: 639
ÔÚÏß: 386.4Сʱ
³æºÅ: 500302
×¢²á: 2008-02-13
רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
Сľ³æ(½ð±Ò
+0.5
):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
¶ÔÓڽϴóµÄ»òÈáÐÔ·Ö×Ó£¬ÕâÖÖÇé¿ö»¹ÊǺܳ£¼ûµÄ£¬Òò´ËֻҪûÓÐÐ鯵¾ÍOKÀ²¡£
ÔÞ
Ò»ÏÂ
(1ÈË)
»Ø¸´´ËÂ¥
Nothing_Is_Impossible!
2Â¥
2010-12-12 18:32:17
ÒÑÔÄ
»Ø¸´´ËÂ¥
¹Ø×¢TA
¸øTA·¢ÏûÏ¢
ËÍTAºì»¨
TAµÄ»ØÌû
xiaowu787
ľ³æ
(ÕýʽдÊÖ)
Ó¦Öú: 1
(Ó×¶ùÔ°)
½ð±Ò: 1406.9
É¢½ð: 95
ºì»¨: 1
Ìû×Ó: 550
ÔÚÏß: 430.3Сʱ
³æºÅ: 326816
×¢²á: 2007-03-18
ÐÔ±ð: GG
ллÁË£¬ÕâÑù¾Í·ÅÐÄÁË
ÔÞ
Ò»ÏÂ
»Ø¸´´ËÂ¥
3Â¥
2010-12-12 19:54:12
ÒÑÔÄ
»Ø¸´´ËÂ¥
¹Ø×¢TA
¸øTA·¢ÏûÏ¢
ËÍTAºì»¨
TAµÄ»ØÌû
mscic
½ð³æ
(ÕýʽдÊÖ)
Ó¦Öú: 6
(Ó×¶ùÔ°)
½ð±Ò: 611.2
É¢½ð: 150
ºì»¨: 5
Ìû×Ó: 454
ÔÚÏß: 310.3Сʱ
³æºÅ: 443152
×¢²á: 2007-10-27
ÐÔ±ð: GG
רҵ: ½á¹¹»¯Ñ§
¡ï
Сľ³æ(½ð±Ò
+0.5
):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Â¥ÉϵÄÕý½â
µ«ÊÇÈç¹ûÄã×Ô¼º²»È·¶¨µÄ»°£¬¿ÉÒÔ×Ô¼ºÏȲâÊÔ²âÊÔ£¬½µµÍÊÕÁ²±ê×¼£¬µÃµ½4¸öYESµÄ½á¹û£¬ÔٱȽÏÏÂÆµÂÊÊÇ·ñÓкܴóµÄ±ä»¯£¬»òÕßÓõÍˮƽµÄ·½·¨×ö²âÊÔ£¬ÕâÑùÒ²¿ÉÒÔÔö¼ÓÄãµÄ¾ÑéÂï¡¡
ÔÞ
Ò»ÏÂ
(1ÈË)
»Ø¸´´ËÂ¥
4Â¥
2010-12-13 10:44:47
ÒÑÔÄ
»Ø¸´´ËÂ¥
¹Ø×¢TA
¸øTA·¢ÏûÏ¢
ËÍTAºì»¨
TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª
µÚÒ»ÐÔÔÀí
Á¿×Ó»¯Ñ§
¼ÆËãÄ£Äâ
·Ö×ÓÄ£Äâ
·ÂտģÄâ
³ÌÐòÓïÑÔ
ÎÒÒª¶©ÔÄÂ¥Ö÷
xiaowu787
µÄÖ÷Ìâ¸üÐÂ
4
1/1
·µ»ØÁбí
Èç¹û»ØÌûÄÚÈݺ¬ÓÐÐû´«ÐÅÏ¢£¬ÇëÈçʵѡÖС£·ñÔòÕʺŽ«±»È«ÂÛ̳½ûÑÔ
ÆÕͨ±íÇé
Áú
ÍÃ
Ȣ
è
¸ß¼¶»Ø¸´
(¿ÉÉÏ´«¸½¼þ)
°Ù¶ÈÍøÅÌ
|
360ÔÆÅÌ
|
ǧÒ×ÍøÅÌ
|
»ªÎªÍøÅÌ
ÔÚд°¿ÚÒ³ÃæÖдò¿ª×Ô¼ºÏ²»¶µÄÍøÅÌÍøÕ¾£¬½«ÎļþÉÏ´«ºó£¬È»ºó½«ÏÂÔØÁ´½Ó¸´ÖƵ½Ìû×ÓÄÚÈÝÖоͿÉÒÔÁË¡£
×î¾ßÈËÆøÈÈÌûÍÆ¼ö
[²é¿´È«²¿]
×÷Õß
»Ø/¿´
×îºó·¢±í
[
¿¼ÑÐ
]
302·ÖÇóµ÷¼Á Ò»Ö¾Ô¸°²»Õ´óѧ085601
+8
zyxÉϰ¶£¡
2026-04-04
8/400
2026-04-05 23:08
by
lbsjt
[
¿¼ÑÐ
]
277Çóµ÷¼Á ÊýÒ»104·Ö
+6
Æ¿×ÓPZ
2026-04-05
6/300
2026-04-05 20:38
by
à£à£à£0119
[
¿¼ÑÐ
]
²ÄÁÏ0856 Ó¢Ò»Êý¶þ 323 Çóµ÷¼Á
+14
Ô¬sy
2026-04-01
14/700
2026-04-05 18:18
by
cql1109
[
¿¼ÑÐ
]
²ÄÁÏר˶ µ÷¼Á
+14
CXN123456
2026-04-03
14/700
2026-04-05 17:18
by
Hdyxbekcb
[
¿¼ÑÐ
]
Ò»Ö¾Ô¸»ªÖÐũҵ´óѧ0710£¨A£©³õÊÔ329·Ö Çóµ÷¼Á
+4
Ò»Ãû26¿¼ÑÐÉú
2026-04-04
4/200
2026-04-05 10:01
by
barlinike
[
¿¼ÑÐ
]
²ÄÁϵ÷¼Á
+7
dxyµ÷¼Á
2026-04-04
7/350
2026-04-05 09:15
by
İÇï26
[
¿¼ÑÐ
]
Ò»Ö¾Ô¸0817»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Çóµ÷¼Á
+24
ÎÒ²»ÊÇÖ»Òò
2026-04-02
28/1400
2026-04-04 15:15
by
dongzh2009
[
¿¼ÑÐ
]
Çóµ÷¼Á
+3
ũҵ¹¤³ÌÓëÐÅÏ¢¼
2026-04-04
3/150
2026-04-04 12:19
by
Éá¶øºóµÃ
[
¿¼ÑÐ
]
26µ÷¼Á 086003
+6
ʧ»îµÄϸ°û
2026-04-04
6/300
2026-04-04 09:50
by
zhangdingwa
[
¿¼ÑÐ
]
Çóµ÷¼Á£¬Ò»Ö¾Ô¸±±¾©ÖÐÒ½Ò©´óѧ
+3
СС´ï²»Áï
2026-04-02
3/150
2026-04-03 22:55
by
³åʸêÄÐÇÍÅ
[
¿¼ÑÐ
]
335Çóµ÷¼Á
+7
ÉòÇåÁ§
2026-04-03
7/350
2026-04-03 18:55
by
lijunpoly
[
¿¼ÑÐ
]
338Çóµ÷¼Á
+4
zzz£¬£¬r
2026-04-03
4/200
2026-04-03 16:39
by
lijunpoly
[
¿¼ÑÐ
]
320Çóµ÷¼Á
+5
Õñ¡ªTZ
2026-04-02
5/250
2026-04-03 14:42
by
fxue1114
[
¿¼ÑÐ
]
Ò»Ö¾Ô¸°²»Õ´óѧ¼ÆËã»ú¿ÆÑ§Óë¼¼Êõѧ˶£¬331·ÖÇóµ÷¼Á
+5
½¯²ýÅôqtj
2026-04-01
5/250
2026-04-02 08:10
by
fxue1114
[
¿¼²©
]
26ÄêÉ격
+3
staryer
2026-03-30
4/200
2026-04-01 23:21
by
ai4pharm
[
¿¼ÑÐ
]
½ËտƼ¼´óѧÕвÄÁÏÑо¿Éú
+4
Su032713.
2026-04-01
5/250
2026-04-01 22:03
by
cccchenso
[
¿¼ÑÐ
]
379Çóµ÷¼Á
+3
?¿à¹Ï²»¿à
2026-04-01
3/150
2026-04-01 20:09
by
ÄºÔÆÇ庮
[
¿¼ÑÐ
]
Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý
+3
lfy760306
2026-03-31
3/150
2026-04-01 01:57
by
Creta
[
¿¼ÑÐ
]
¸£½¨Àí¹¤´óѧ²ÄÁÏѧԺÏȽøºÏ½ðÍŶÓÕÐÊÕ¿¼Ñе÷¼ÁѧÉú
+3
´ó»ª½ðÉ̶¼
2026-03-30
4/200
2026-03-31 01:04
by
·½Ó¢¿¡602
[
¿¼ÑÐ
]
¹þ¶û±õ¹¤Òµ´óѧ²ÄÁÏÓ뻯¹¤×¨Ë¶378Çóµ÷¼Á
+3
Ëþ±ÈÎÚ˹
2026-03-30
3/150
2026-03-30 22:55
by
Î޼ʵIJÝÔ
ÐÅÏ¢Ìáʾ
¹Ø±Õ
ÇëÌî´¦ÀíÒâ¼û
¹Ø±Õ
È·¶¨