| ²é¿´: 5465 | »Ø¸´: 8 | |||
[ÇóÖú]
ÔõÑùËã·´Ó¦µÄ¼ª²¼Ë¹×ÔÓÉÄܱ仯£¿ ÒÑÓÐ2È˲ÎÓë
|
|
ÎÒÓÃgaussianËãÁ½¸ö·Ö×ÓÎü¸½ºóµÄÎü¸½ÂçºÏÎÏë¿´¿´Õâ¸ö·´Ó¦Öмª²¼Ë¹×ÔÓÉÄܵı仯£¬µ«ÊÇÎÒ¸ù¾Ý Zero-point correction= 0.265306 (Hartree/Particle) Thermal correction to Energy= 0.282400 Thermal correction to Enthalpy= 0.283344 Thermal correction to Gibbs Free Energy= 0.214552 Sum of electronic and zero-point Energies= -1167.742109 Sum of electronic and thermal Energies= -1167.725015 Sum of electronic and thermal Enthalpies= -1167.724071 Sum of electronic and thermal Free Energies= -1167.792863 ÖеÄ×îºóÒ»ÏîÄÜÁ¿Öµ£¬Éú³ÉÎï¼õÈ¥·´Ó¦ÎïµÄGibbsÄÜÁ¿£¬µÃµ½µÄÊǸödeltG>0£¬ÓëÆÚÍûÖµÏà·´£¬²»ÖªÄÄλ¸ßÊÖ¿ÉÒÔ½â´ðһϣ¬ÎÒÊDz»ÊÇÄÜÁ¿ÏîÓôíÁË£¬»¹ÊÇÆäËû±ðµÄÔÒò£¿ÎÊÌâÀ§ÈźþÃÁË£¬Ôõô¶¼Ã»¸ãÃ÷°×¡£ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
¾Ñé |
» ²ÂÄãϲ»¶
ÇóENDNOTEÆÆ½âÈí¼þ°²×°°ü
ÒѾÓÐ4È˻ظ´
Ñо¿ÉúÕÐÉú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ278È˻ظ´
ºÓº£´óѧ £¨211.˫һÁ÷¸ßУ£©¸ÆîÑ¿ó¹âµçʵÑéÊÒ¶¡ÓÂÍŶӻ¶ÓÓÐÖ¾ÇàÄ꣡
ÒѾÓÐ3È˻ظ´
ºÚÁú½Ê¡Ô×ÓÄÜÑо¿Ôº»¯Ñ§¿ÎÌâ×éÕÐÊÕ2026¼¶»¯Ñ§×¨Òµ»ò»¯Ñ§Ïà¹Ø×¨ÒµË¶Ê¿Éú
ÒѾÓÐ0È˻ظ´
ɽÎ÷´óѧ×ÊÔ´Óë»·¾³¹¤³ÌÑо¿Ëù»¯¹¤·ÖÀë/»·¾³¹¦ÄܲÄÁÏС×éÕÐÊÕ2026Ä격ʿÉú
ÒѾÓÐ3È˻ظ´
26²©Ê¿ÉêÇë
ÒѾÓÐ0È˻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´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
·ÅÈÈ·´Ó¦¼ª²¼Ë¹×ÔÓÉÄÜËæÎ¶ȵı仯¹æÂÉ
ÒѾÓÐ3È˻ظ´
Ç󼸸ö»¯Ñ§·´Ó¦¼ª²¼Ë¹×ÔÓÉÄÜÓëζȵĹØÏµÊ½
ÒѾÓÐ13È˻ظ´
ÀûÓÃÉù×ÓÆ×׼ȷµØ¼ÆËãÆø¹Ì·´Ó¦µÄìÊ±ä¼°ìØ±ä
ÒѾÓÐ4È˻ظ´
Ôõô¼ÆËã·Ç±ê×¼×´¿öÏ·´Ó¦µÄ¼ª²¼Ë¹×ÔÓÉÄÜ£¿
ÒѾÓÐ5È˻ظ´
С°×ÎÊÌ⣺¼ª²¼Ë¹×ÔÓÉÄܺͻÄÜ
ÒѾÓÐ6È˻ظ´
CASTEP¿ÉÒÔ¼ÆË㼪²¼Ë¹×ÔÓÉÄÜÂð£¿
ÒѾÓÐ14È˻ظ´
ÇóÏÃÃÅ´óѧ2011ÄêÎïÀí»¯Ñ§µÚÒ»Ìâ¼ÆËãÌâµÄ´ð°¸???
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚ¼ª²¼Ë¹×ÔÓÉÄÜ
ÒѾÓÐ4È˻ظ´
¡¾ÌÖÂÛ¡¿µç×ӽṹÄÜÁ¿EÓë×ÔÓÉÄÜG£¬ÈçºÎÅжϻ¯Ñ§·´Ó¦×ßÏò
ÒѾÓÐ16È˻ظ´
¡¾·ÖÏí¡¿ÉúÎï¿ÆÑ§Ö®ÎÄÏ×½»Á÷
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿¼ª²¼Ë¹×ÔÓÉÄܵļÆËã £Ç
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿Ó«¹â·¨Ñо¿Ï໥×÷ÓÃÁ¦Ê±ÔõÑùÅжÏ×÷ÓÃÁ¦ÀàÐÍ£¿
ÒѾÓÐ5È˻ظ´
¡¾Ð¡×ä¸öÈËÎ¿DSSCÖеç×Ó´ÓDye×¢ÈëTiO2ʱµÄ¼ª²¼Ë¹×ÔÓÉÄܵı仯µÄ¼ÆËã·½·¨
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿100½ð±ÒÇó3¸ö»¯Ñ§·´Ó¦·½³ÌµÄ¼ª²¼Ë¹×ÔÓÉÄܱ仯¼ÆËã
ÒѾÓÐ9È˻ظ´
¡¾½»Á÷¡¿Çë½Ì¸öÎÊÌâ ¹ØÓÚ¼ª²¼Ë¹×ÔÓÉÄÜ
ÒѾÓÐ25È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚ¼ª²¼Ë¹×ÔÓÉÄܵÄËã·¨
ÒѾÓÐ17È˻ظ´
×ó±ß8399
¾èÖú¹ó±ö (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1290.2
- É¢½ð: 16
- ºì»¨: 1
- Ìû×Ó: 415
- ÔÚÏß: 65.4Сʱ
- ³æºÅ: 792579
- ×¢²á: 2009-06-12
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2013-01-05 20:32:46
|
±¾ÌûÄÚÈݱ»ÆÁ±Î |
3Â¥2013-01-07 08:15:39
zhongshidaxt
½ð³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 16 (СѧÉú)
- ½ð±Ò: 3154.8
- É¢½ð: 350
- ºì»¨: 2
- Ìû×Ó: 1636
- ÔÚÏß: 221.5Сʱ
- ³æºÅ: 1886171
- ×¢²á: 2012-07-10
- ÐÔ±ð: GG
- רҵ: »¯Ñ§·´Ó¦¹¤³Ì

4Â¥2013-01-07 08:21:47
5Â¥2013-01-07 09:43:51
wang_dan1990
ľ³æ (СÓÐÃûÆø)
·çóÝ
- Ó¦Öú: 22 (СѧÉú)
- ½ð±Ò: 3098.8
- Ìû×Ó: 105
- ÔÚÏß: 64.9Сʱ
- ³æºÅ: 1421854
- ×¢²á: 2011-09-29
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
6Â¥2013-01-08 08:56:49
lao7
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 22 (СѧÉú)
- ½ð±Ò: 1305.3
- É¢½ð: 30
- ºì»¨: 5
- Ìû×Ó: 787
- ÔÚÏß: 176.6Сʱ
- ³æºÅ: 1041612
- ×¢²á: 2010-06-14
- ÐÔ±ð: MM
- רҵ: µç´Å³¡Óëµç·
7Â¥2014-12-19 17:29:16
ÌßÇòÕß01
гæ (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1213.4
- É¢½ð: 235
- ºì»¨: 2
- Ìû×Ó: 393
- ÔÚÏß: 431.2Сʱ
- ³æºÅ: 3510835
- ×¢²á: 2014-10-28
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

8Â¥2014-12-20 14:56:06
wangsihang
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 74 (³õÖÐÉú)
- ½ð±Ò: 2281.4
- ºì»¨: 5
- Ìû×Ó: 649
- ÔÚÏß: 185.3Сʱ
- ³æºÅ: 1261538
- ×¢²á: 2011-04-11
- רҵ: ´ß»¯»¯Ñ§
9Â¥2014-12-20 18:07:35














»Ø¸´´ËÂ¥
