| ²é¿´: 260 | »Ø¸´: 0 | ||
fwang2011½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
Çë½Ì£ºËãC101H204S2µÄÓÅ»¯½á¹¹£¬¸ÃÓÃʲôBASIS
|
|
лл¡£ »ùÓÚÏÂÃæµÄ¼òÊö£¬STO-3GÓ¦¸Ã¿ÉÒԵġ£ 3-21GÊDz»ÊǸüºÃ£¿how about 6-31G(d)? Common Basis Sets Brief Description of Standard Basis Sets • Many other sets are in use. Existing sets can be modified Basis Set Description STO-3G Minimal basis; qualitative results - large systems 3-21G Double ¦Æ; more accurate results on large systems 6-31G(d) Moderate set; Common use for medium systems 6-31G(d,p) Used where H is site of interest; More accurate 6-31+G(d) Used with anions, excited states, lone pairs, etc. 6-31+G(d,p) Used with anions, etc., where H is site of interest 6-311++G(d,p) Good for final, accurate energies, but expensive |
» ²ÂÄãϲ»¶
Çóµ÷¼Á£¬±¾¿Æ¼ª´ó£¬Ò»Ö¾Ô¸»ª¹¤339
ÒѾÓÐ2È˻ظ´
Òâ´óÀû²©ÂåÄáÑÇ´óѧÕÐÆ¸Ñо¿ÖúÀí2Ãû£¨2D²ÄÁÏ/ï®Àë×ÓÓëÄÆÀë×Óµç³Ø·½Ïò£©
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ208È˻ظ´
¹ØÓÚ̼Á¿×ӵ㿹¾úµÄÑо¿
ÒѾÓÐ15È˻ظ´
ÄÏ´ó»¯Ñ§µ÷¼Á
ÒѾÓÐ11È˻ظ´
0703µ÷¼Á
ÒѾÓÐ4È˻ظ´
1
ÒѾÓÐ21È˻ظ´
0703 µ÷¼Á
ÒѾÓÐ6È˻ظ´
Î÷ÄÏij211ÕÐ27½ì²©Ê¿
ÒѾÓÐ30È˻ظ´
´óÁ¬¹¤Òµ½ÜÇà/³¤½ÍŶÓ-ÉúÎïÖʲÄÁÏ-´¢ÄÜµç³Ø·½ÏòÕÐÊÕ2026¼¶²©Ê¿Éú
ÒѾÓÐ0È˻ظ´
ÕÒµ½Ò»Ð©Ïà¹ØµÄ¾«»ªÌû×Ó£¬Ï£ÍûÓÐÓÃŶ~
Çë½Ì³õʼ½á¹¹ÓÅ»¯ÎÊÌâ
ÒѾÓÐ10È˻ظ´
ÇóÎÊÒ»°ãÓÅ»¯Ð¡·Ö×ӽṹÓÃʲô·½·¨ºÍ»ú×é
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿½á¹¹ÓÅ»¯Ö®ºóµÄ¾²Ì¬×ÔÇ¢¼ÆËã
ÒѾÓÐ12È˻ظ´
¡¾ÇóÖú¡¿ÓÃgaussian view´ò¿ªÓÅ»¯ºÃµÄ½á¹¹ºó,½«¶ÏÁѼüÁ¬ÉÏ,ÊÇ·ñÓ°ÏìºóÃæ¼ÆËã
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿ÇëÎÊÓÃʲôÈí¼þÄ£ÄâÒ»¸ö»¯ºÏÎï²¢ÄÜÓÅ»¯¹¹ÐͼÆËã³ö·Ö×Ó´óС
ÒѾÓÐ6È˻ظ´
¡¾ÇóÖú¡¿castep½á¹¹ÓÅ»¯ÓëÐÔÖʼÆËã
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿½á¹¹ÓÅ»¯ºó£¬¾²Ì¬¼ÆË㾹Ȼʧ°Ü£¿
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú³É¹¦¡¿¼ÆËãÄÜ´ø½á¹¹Ê±³öÏÖ´íÎó£¬Çë½Ì
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú¡¿ÀûÓúµÄ·½·¨ÓÅ»¯½á¹¹³öÏÖµÄÎÊÌ⣨ÇóÑéÖ¤£©
ÒѾÓÐ11È˻ظ´
¿ÆÑдÓСľ³æ¿ªÊ¼£¬ÈËÈËΪÎÒ£¬ÎÒΪÈËÈË













»Ø¸´´ËÂ¥
µã»÷ÕâÀïËÑË÷¸ü¶àÏà¹Ø×ÊÔ´