²é¿´: 5697  |  »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

ryxiao

½û³æ (СÓÐÃûÆø)

±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2011-11-17 11:22:00
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

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

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] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +6 īīĮ 2026-03-18 6/300 2026-03-20 00:02 by 23Postgrad
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ0703»¯Ñ§318·Ö£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á +3 һƿ±½¼×Ëá 2026-03-14 3/150 2026-03-19 15:17 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +3 @taotao 2026-03-19 3/150 2026-03-19 14:07 by peike
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +3 WayneLim327 2026-03-16 6/300 2026-03-19 11:21 by WayneLim327
[¿¼ÑÐ] 0817µ÷¼Á +3 ûÓдð°¸_ 2026-03-14 3/150 2026-03-19 09:51 by Xu de nuo
[¿¼ÑÐ] ²ÄÁÏר˶ӢһÊý¶þ306 +5 z1z2z3879 2026-03-18 5/250 2026-03-19 07:43 by BruceLiu320
[¿¼ÑÐ] 330Çóµ÷¼Á +3 С²Ä»¯±¾¿Æ 2026-03-18 3/150 2026-03-18 21:55 by ÎÞи¿É»÷111
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 302Çóµ÷¼Á +10 ºôºôºô¡£¡£¡£¡£ 2026-03-17 10/500 2026-03-18 12:45 by Linda Hu
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ¼òµ¥µã0 2026-03-17 6/300 2026-03-18 09:04 by Î޼ʵIJÝÔ­
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[˶²©¼ÒÔ°] 085600 260·ÖÇóµ÷¼Á +3 Ìì¿Õ»¹ÏÂÓêô 2026-03-13 5/250 2026-03-13 18:46 by Ìì¿Õ»¹ÏÂÓêô
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û