±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5722  |  »Ø¸´: 32
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

liuliuji

гæ (ÕýʽдÊÖ)

[ÇóÖú] ¼ÆËã»î»¯ÄÜÒªÓÃÄÄÒ»¸öÄÜÁ¿Öµ£¿

Çë½Ì¸÷λ¸ßÊÖ£¬ÔÚ¼ÆËã»î»¯ÄÜʱ£¬Ê¹ÓÃÄÄÒ»¸öÄÜÁ¿£¿
Sum of electronic and zero-point Energies=         
Sum of electronic and thermal Energies=              
Sum of electronic and thermal Enthalpies=           
Sum of electronic and thermal Free Energies=   
ÎÒ¿´ÓеÄÎÄÏ×ÉÏÊÇʹÓõÄÄÚÄÜ£¬ÓеÄÎÄÏ×ʹÓõÄÊÇìÊ£¬Ò»±¾ÖÐÎĵIJο´ÊéÉÏ˵ÊÇÓÃÁãµãÄÜ£¬µ½µ×ÄÄÒ»¸ö¶ÔÄØ£¿Ð»Ð»À²
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Ä£Äâ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

liuliuji

гæ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by ryxiao at 2011-11-17 11:22:00:
Êǹý¶É̬ºÍ·´Ó¦ÎïÖ®¼äµÄactivation energyÂð£¿
Èç¹ûÊǵϰ£¬È¡µÚËĸö
Èç¹ûÊÇÈÈÁ¦Ñ§ÉÏ·´Ó¦ÎïºÍÉú²úÎïÀ´ÅжϷ´Ó¦Óë·ñµÚÈý¸ö
Èç¹û¶¼²»care£¬Ö»ÊǹØÐÄenergy profile£¬Ôò¶¼È¡E0£¨±£Ö¤Ò»Ö£©,¾ÍÊÇGviewÓÒ¼üµã¿ªµÄr ...

ллÁË£¬ÎÒÊÇÏëÏÈ»­³öÒ»¸öenergy profile£¬ÔÙ¸ù¾ÝͼÉϵÄÄÜÁ¿²îÀ´È·¶¨»î»¯ÄܵĴóСºÍ²úÎïµÄÄÜÁ¿£¬Õâ¶¼ÓÃE0¿ÉÒÔÂ𣿻¹ÓÐÇëÎÊһϣ¬µÚËĸöÓ¦¸ÃÊǼª²¼Ë¹×ÔÓÉÄÜ£¬ÕâÊÇÔÚÈÈÁ¦Ñ§ÉÏÅжϷ´Ó¦·½ÏòµÄÁ¿°É£¬¿ÉÒÔÓÃÀ´¼ÆËã»î»¯ÄÜÂð£¿
4Â¥2011-11-17 14:38:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 33 ¸ö»Ø´ð

linzhongaiguo

Í­³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

Ñϸñ˵ÊÇҪȡµÚËĸöÄÜG Sum of electronic and thermal Free Energies£¬µ«ÊÇÒ²¿ÉÒÔ´ÖÂÔµÄʹÓõÚÒ»¸öÄÜ Sum of electronic and zero-point Energies¡£¸ü´ÖÂԵľÍÊÇʹÓõç×ÓÄÜ¡£
DFT
2Â¥2011-11-17 09:21:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ryxiao

½û³æ (СÓÐÃûÆø)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2011-11-17 11:22:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ryxiao

½û³æ (СÓÐÃûÆø)

±¾ÌûÄÚÈݱ»ÆÁ±Î

5Â¥2011-11-18 00:56:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290Çóµ÷¼Á +3 dfffsar 2026-03-29 3/150 2026-03-29 22:38 by ëë밢Ī2
[¿¼ÑÐ] 349Çóµ÷¼Á +6 Àîľ×Ó°¡¹þ¹þ 2026-03-25 6/300 2026-03-29 12:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 318Ò»Ö¾Ô¸¼ªÁÖ´óѧÉúÎïÓëÒ½Ò© Çóµ÷¼Á +4 óÆÐÐÖÂÔ¶. 2026-03-28 4/200 2026-03-29 11:55 by longlotian
[¿¼ÑÐ] 0856Çóµ÷¼Á +7 —öèñ 2026-03-28 7/350 2026-03-29 08:28 by fmesaito
[¿¼ÑÐ] 305Çóµ÷¼Á +8 RuiFairyrui 2026-03-28 8/400 2026-03-29 08:22 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸211 ³õÊÔ270·Ö Çóµ÷¼Á +8 ¹ÈÓêÉϰ¶ 2026-03-23 9/450 2026-03-29 01:00 by ÎÒÊÇС¿µ
[¿¼ÑÐ] 332Çóµ÷¼Á +4 @MZB382400 2026-03-28 4/200 2026-03-28 21:02 by ÌÆãå¶ù
[¿¼ÑÐ] 071000ÉúÎïѧÇóµ÷¼Á£¬³õÊԳɼ¨343 +7 ССÌðÃæÍÅ 2026-03-25 7/350 2026-03-28 20:25 by ÌÆãå¶ù
[¿¼ÑÐ] 081200-314 +3 LILIQQ 2026-03-27 4/200 2026-03-28 09:41 by ±£»¤µØÇòÄãÎÒ×öÆ
[¿¼ÑÐ] 0856µ÷¼Á +5 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 6/300 2026-03-27 15:12 by caszguilin
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] 333Çóµ÷¼Á +3 questionÍì·ç 2026-03-23 3/150 2026-03-27 11:29 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 324Çóµ÷¼Á +5 hanamiko 2026-03-26 5/250 2026-03-27 10:33 by wangjy2002
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +5 ÐdzÁuu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[¿¼ÑÐ] 347Çóµ÷¼Á +4 L when 2026-03-25 4/200 2026-03-25 13:37 by cocolv
[¿¼ÑÐ] µ÷¼Á +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½²ÄÁÏר317·ÖÇóµ÷¼Á +5 ըѽըѽըÊíÌõ 2026-03-23 5/250 2026-03-24 16:52 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] ²ÄÁÏ/ũҵרҵ£¬07/08¿ªÍ·¾ù¿É£¬¹ýÏß¾ÍÐÐ +3 ºÇßíŶ»í 2026-03-23 4/200 2026-03-23 22:30 by Íô£¡£¿£¡
[¿¼ÑÐ] ½ÓÊÕ2026˶ʿµ÷¼Á(ѧ˶+ר˶) +4 allen-yin 2026-03-23 6/300 2026-03-23 15:04 by Íô£¡£¿£¡
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û