| ²é¿´: 905 | »Ø¸´: 8 | ||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||
[ÇóÖú]
Çó¾È!!ÀÏ集–ÎÒµÄgaussian†–î} ÒÑÓÐ2È˲ÎÓë
|
||
|
ÎÒµÄÀÏ雺ÍÎÒ¶¼ÊÇgaussianÐÂÊÖÔÚ¿´ÁËŽ×ÆªÕ“ÎÄáᆖÎÒÓÐêPÄÜÁ¿µÄ†–î} ¿´µ½Õ“ÎÄÓÐÈË•þÓÃH ÓÐÈË•þÓÃG Ò²ÓÐÈËÓÃZPE Zero-point correction= 0.099461 (Hartree/Particle) Thermal correction to Energy= 0.104384 Thermal correction to Enthalpy= 0.105329 Thermal correction to Gibbs Free Energy= 0.071485 Sum of electronic and zero-point Energies= -231.978687 Sum of electronic and thermal Energies= -231.973763 Sum of electronic and thermal Enthalpies= -231.972818 Sum of electronic and thermal Free Energies= -232.006662 ÉÏÃæŽ×‚€ÄÜÁ¿µÄ¶¨Áx߀ÓкΕr•þÓÃ? (²»ºÃÒâ˼ÎÒÊÇ̨ž³ŒWÉúµÚÒ»´Î°lÎÄ |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
085404£¨¼ÆËã»ú¼¼Êõ£©293·Ö Ï£Íûµ÷¼Áµ½²ÄÁÏÏà¹Ø×¨Òµ
ÒѾÓÐ0È˻ظ´
ÉÇÍ·´óѧ»¯Ñ§Õе÷¼Á£¬Ïà¹ØÄÚÈÝÈçÏ¡£
ÒѾÓÐ4È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ197È˻ظ´
¹úÄÚÇàÄêÆÆ½â·ÑÂüÄÑÌ⣬´Ó·Ö×Ó²ãÃæ²ûÊÍÒºÌåÕô·¢£¨ÆøÒºÏà±ä£©Î¢¹Û¹ý³Ì
ÒѾÓÐ5È˻ظ´
Ñо¿·¢ÏÖÒ»¸öеÄÁÙ½çϵÊý£¬¶ÀÁ¢ÓÚÁÙ½çѹËõÒò×Ó
ÒѾÓÐ7È˻ظ´
200ÄêÀ´ÈËÃÇÒ»Ö±ÎÞ·¨ÆÆ½âµÄÄÑÌ⣺ ÆøÒºÁÙ½çµã״̬·½³Ì
ÒѾÓÐ7È˻ظ´
¹ØÓÚÒýÁ¦ÑÓ³ÙÏÂË«ÐÇϵͳ½Ç¶¯Á¿²»ÊغãµÄÒÉ»ó---Çó¸ßÊÖ½â´ð£¡
ÒѾÓÐ10È˻ظ´
°ë͸ÐÔÈÝÆ÷½øÐиßʪ»òÕßµÍʪÑо¿
ÒѾÓÐ0È˻ظ´
9Â¥2013-12-27 13:36:20
ÉÜÃô¿¤Ö÷
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 289 (´óѧÉú)
- ½ð±Ò: 1251.1
- É¢½ð: 2196
- ºì»¨: 41
- Ìû×Ó: 1575
- ÔÚÏß: 1866.7Сʱ
- ³æºÅ: 2611526
- ×¢²á: 2013-08-22
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
2Â¥2013-12-25 15:33:01
3Â¥2013-12-25 15:48:37
ÉÜÃô¿¤Ö÷
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 289 (´óѧÉú)
- ½ð±Ò: 1251.1
- É¢½ð: 2196
- ºì»¨: 41
- Ìû×Ó: 1575
- ÔÚÏß: 1866.7Сʱ
- ³æºÅ: 2611526
- ×¢²á: 2013-08-22
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
4Â¥2013-12-25 17:16:41













»Ø¸´´ËÂ¥
pokai1894