24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1942  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

missducksong

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] gaussian SCRF=SMDÊä³öÎļþ¶ÁÈ¡ ÒÑÓÐ2È˲ÎÓë

½üÆÚ´òËãʹÓøß˹¼ÆËãÒÒÍ飨C2H6£©µÄÈܼÁ»¯×ÔÓÉÄÜ£¬ÆäÖÐÐèÒªÔÚ¡°M052X/6-31G* scrf=SMD¡°¼ÆËãµÃµ½µÄSCF DoneÊýÖµ¡ª¡ªÔÚÊä³öÎļþÄıßÕÒµ½ÄØ£¿
Â鷳ǰ±²°ïæָµ¼£¬Íò·Ö¸Ðл£¡gaussian SCRF=SMDÊä³öÎļþ¶ÁÈ¡
ÊÇÕâ¸öÂð£¿.jpg

ËùµÃµ½µÄÕâ¸öSCF DoneÊýÖµµÄµ¥Î»a.u.ºÍKJ/molÈçºÎ»»Ë㣿
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : C2H6-solv.out
  • 2014-07-07 00:50:31, 19.25 K

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

.
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
missducksong: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ллǰ±²µÄÖ¸µ¼ 2014-07-07 11:05:39
1a.u.=27.2116eV
1eV=96.49446kJ/mol
3Â¥2014-07-07 08:25:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

´÷ÊÀ½Ü

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÔÚÊä³öÎļþĩβËÑË÷¹Ø¼ü×ÖHF£¬ºóÃæµÄÊýÖµ¾ÍÊÇÄãÒªµÄÄÜÁ¿Öµ

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
2Â¥2014-07-07 06:03:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

missducksong

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by ´÷ÊÀ½Ü at 2014-07-07 06:03:23
ÔÚÊä³öÎļþĩβËÑË÷¹Ø¼ü×ÖHF£¬ºóÃæµÄÊýÖµ¾ÍÊÇÄãÒªµÄÄÜÁ¿Öµ

ллÄú£¡
.
4Â¥2014-07-07 11:05:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +12 ×ÓľÄÅ 2026-04-12 13/650 2026-04-14 01:19 by Íõ¬Bè±
[¿¼ÑÐ] 297Çóµ÷¼Á +22 ORCHID1 2026-04-10 25/1250 2026-04-13 23:11 by pies112
[¿¼ÑÐ] ¸÷λÀÏʦºÃ£¬Çóµ÷¼Á£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Ìì½ò´óѧÉúÎïÓëҽҩѧ˶£¬²îÁ½Ãû¼ȡ¡£ +9 ·ÁùÁùjjj 2026-04-13 9/450 2026-04-13 22:49 by pies112
[¿¼ÑÐ] 310Çóµ÷¼Á +15 666ÕæºÃ 2026-04-11 17/850 2026-04-13 22:27 by pies112
[¿¼ÑÐ] 291 Çóµ÷¼Á +33 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 33/1650 2026-04-13 22:16 by pies112
[¿¼ÑÐ] 2026˶ʿµ÷¼Á_Äܶ¯_ºÓÄÏũҵ´óѧ +4 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-12 4/200 2026-04-13 22:01 by bljnqdcc
[¿¼ÑÐ] µ÷¼Á +27 ²»·ê´º 2026-04-07 28/1400 2026-04-13 20:19 by xxy88888
[¿¼ÑÐ] Çóµ÷¼Á +11 ºÎÆøÕý 2026-04-13 12/600 2026-04-13 20:14 by ѧԱJpLReM
[½Ìʦ֮¼Ò] ת³¤Æ¸ÁË +3 ¼òµ¥»¯xn 2026-04-13 3/150 2026-04-13 14:18 by wwwkkk83
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[½Ìʦ֮¼Ò] ɽ¶«Ë«·ÇԺУ¿¼ºË³¬¼¶ÎÞµ×Ïߣ¬Áìµ¼ÐÒÔÖÀÖ»ö£¬½ÌʦÔâÑê¿Ö +3 qut2026 2026-04-11 7/350 2026-04-12 20:24 by qut2026
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] 291Çóµ÷¼Á +8 ¹ØÒä±±. 2026-04-11 8/400 2026-04-12 09:32 by ÄæË®³Ë·ç
[¿¼ÑÐ] 085410 273·Öµ÷¼Á +4 X1999 2026-04-09 4/200 2026-04-11 13:05 by pies112
[¿¼ÑÐ] 0854µ÷¼Á +5 ÒôÏñµêÌý»¨¹ÄÏ· 2026-04-10 5/250 2026-04-11 10:49 by qingpingzhu
[¿¼ÑÐ] 311Çóµ÷¼Á +13 xypÏë¶ÁÊé 2026-04-10 14/700 2026-04-11 09:41 by Öí»á·É
[¿¼ÑÐ] µ÷¼Á »¯Ñ§ 307 +21 73372112 2026-04-09 23/1150 2026-04-10 23:53 by wj165256
[¿¼ÑÐ] Ò»Ö¾Ô¸±±Àí¹¤298Ó¢Ò»Êý¶þÒÑÉϰ¶£¬¸Ðл¸÷λÀÏʦ +14 Reframe 2026-04-10 16/800 2026-04-10 23:07 by caotw2020
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Ê¦·¶ÉúÎïѧ326·Ö£¬Çóµ÷¼Á +8 Áõīī 2026-04-09 8/400 2026-04-10 12:00 by pengliang8036
[¿¼ÑÐ] 314Çóµ÷¼Á +14 weltZeng 2026-04-09 14/700 2026-04-09 23:14 by wolf97
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û