²é¿´: 809  |  »Ø¸´: 3

0501050304

ľ³æ (ÖøÃûдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿Çë½ÌÈçºÎдÃüÁîÀ´¼ÆËãÌØ¶¨·´Ó¦Î¶Èϵķ´Ó¦×ÔÓÉÄܸıäµÄÎÊÌâ ÒÑÓÐ2È˲ÎÓë

ÎÒÏëÔÚ300kÌõ¼þϼÆËã·´Ó¦ÎïºÍÔ­ÁÏÖ®¼äµÄ×ÔÓÉÄܸı䣬µ«²»ÖªµÀÔõôָ¶¨Î¶ȡ£ÊÇÓÃfrequency ¼ÆËã°É£¿ÔõôÀ´Ö¸¶¨Î¶ÈÄØ£¿ÐèÒªÔõôдÊäÈëÃüÁ
Çë´óÏÀÖ¸½Ì£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

# ... Temperature=300
һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
2Â¥2010-05-29 18:24:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

s060604014

½ð³æ (СÓÐÃûÆø)

ÎÒÒ²¸ÐÐËȤ£¬´óÏÀÄÜ·ñ½âÊÍÏêϸЩ?
3Â¥2010-05-29 20:28:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangmt

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

ÎÒ½ÐMT

0501050304(½ð±Ò+20):Ì«¸ÐлÁË 2010-05-30 21:14:28
תÌûÈ¥ÄêÎһصÄһƪÌû×Ó£¬Í¬Ê±¼Óµã×¢ÊÍ£º

:¸ß˹Êä³öÎļþÓÐÒÔϼ¸¸öÄÜÁ¿Êý¾Ý£º

:SCF Done:  E(RHF)                                      <-----------ÕâÀïÊǵç×ÓÄÜ
:Zero-point correction                                   <-----------ÕâÀïÊÇÁãµãУÕýÄÜ
:Sum of electronic and zero-point Energies       <-----------ÕâÀïÊÇÇ°ÃæÁ½¸öÄÜÁ¿Ö®ºÍ
Ç°ÃæÈýÏîÓëζÈÎ޹ء£
:Sum of electronic and thermal Energies           <----------Õâ¾ÍÊÇϰ¹ßÉÏÎÒÃÇËù˵µÄÄÚÄÜU£¬Ò²¾ÍÊǵç×ÓÄÜ+·Ö×ӵį½¶¯¡¢Õñ¶¯¡¢×ª¶¯ÈýÏÄÜ
´ËÏî¸úζÈÃÜÇÐÏà¹Ø£¬ËùνζȾÍÊÇ·Ö×ÓÎÞ¹æÔòÔ˶¯µÄºê¹ÛÃèÊö£¬¼´Ë׳ÆÈÈÔ˶¯¡£ÕâÀïÖ÷ÒªÊÇÆ½¶¯¡£
:Sum of electronic and thermal Enthalpies         <----------ÕâÊÇìÊ£¬H=U+pV=U+RT
ÕâÀïÒ²ËæÎ¶ȱ仯£¬²»½öÒòΪU±ä»¯£¬¶øÇÒpVÏîÒ²ËæÎ¶ȱ仯£¬²»¹ýÓÉÓÚÊýÖµºÜС£¬ºöÂÔÁËҲûɶ¡£
:Sum of electronic and thermal Free Energies    <----------ÕâÊǼª²¼Ë¹×ÔÓÉÄÜ£¬G=H-TS
Õâ¸öÒ²¸úζȽôÃÜÏà¹Ø£¬µ±È»ÖصãÒª¿´ìرäµÄ´óС£¬ÒÔ¼°·ûºÅ¡£
Äã×öµÄÈÈÁ¦Ñ§Ð£Õý£¬Ò²¾ÍÊÇÔÚÃüÁîÐÐÀïÌí¼ÓÄǸötemperature¹Ø¼ü×Ö£¬±ÈÈ磺
#p opt freq hf/6-31+g* temperature=300
һȺ×ÔÒÔΪÕýÒåÁÝÈ»µÄÄêÇáÈ˽«Ò»Çв»ÄÜÒÔ¿ÆÑ§½âÊ͵ÄÊÂÇ鶨ÐÔΪ·â½¨ÃÔÐŲ¢´óµ¶À«¸«µØ½øÐÐÏûÃð£¬ÆäʵÕâÊÇÐÞÑø²»×ãѧʶdz±¡µÄÒ»ÖÖÌåÏÖ£¬Ò²ÊǿɶñµÄƫִºÍÓÞ´ÀµÄ×ÔÒÔ
4Â¥2010-05-29 23:25:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ 0501050304 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 4/200 2026-03-20 11:04 by lemonzzn
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£© +4 xbxudjdn 2026-03-18 4/200 2026-03-20 09:07 by ²»168
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] Áº³ÉΰÀÏʦ¿ÎÌâ×é»¶Ó­ÄãµÄ¼ÓÈë +9 һѼѼӴ 2026-03-14 11/550 2026-03-19 17:22 by £¡±¾°µÒ»´Î£¡
[¿¼ÑÐ] Ò»Ö¾Ô¸¸£´ó288Óлú»¯Ñ§£¬Çóµ÷¼Á +3 Сľ³æ200408204 2026-03-18 3/150 2026-03-19 13:31 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +7 С²Ä»¯±¾¿Æ 2026-03-18 7/350 2026-03-19 10:46 by Linda Hu
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +10 Liwangman 2026-03-15 10/500 2026-03-19 10:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] 297Çóµ÷¼Á +8 Ï·¾«µ¤µ¤µ¤ 2026-03-17 8/400 2026-03-18 14:30 by laoshidan
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼²©] 26É격 +4 °Ë6°Ë68 2026-03-16 4/200 2026-03-17 13:00 by ÇáËɲ»ÉÙËæ
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] 304Çóµ÷¼Á +4 ahbd 2026-03-14 4/200 2026-03-16 16:48 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[¿¼ÑÐ] 330Çóµ÷¼Á +3 ?½´¸øµ÷¼Á¹òÁË 2026-03-13 3/150 2026-03-14 10:13 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û