±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3843  |  »Ø¸´: 8
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zhangdi6802

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿»ù×é6-31G ºóµÄ+ÊÇʲôÒâ˼£¿

Çë½Ì¸÷λ£º6-31GºóµÄ+´ú±íʲô£¬++ÄØ£¬+¾ÍÊÇ*Â𣿠 6-31G+£¨d)ºÍ6-31G£¨d)ÒÔ¼°6-31G(d p)ÓÐÊ²Ã´Çø±ð°¡£¬Õâ¸öÎÊÌâÌØ±ðÀ§ÈÅÎÒ£¬¸ÕÉÏ·£¬Ð»Ð»´óÏÀÃÇ£¡
»Ø¸´´ËÂ¥
ÁÁ½£¾«Éñ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liboyang

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
µÆËþÊØÍûÕß(½ð±Ò+2,VIP+0):лл֧³ÖСľ³æ
STO-nG  ÒÔn¸öGTO×éºÏÆðÀ´±íʾһ¸öSTOµÄ»ù×飬³ÆÎªSTO-nG»ù×飮ÕâÀïn=2£¬3£¬4£¬5£¬6¡£Ëæ×ÅnµÄÔö´ó£¬¶ÔSTOµÄ±Æ½ü¸üºÃ¡£Èç¶ÔÓÚNH3·Ö×Ó£¬È¡N1s,2s,2px,2pyÓë2pzSTO£¬HµÄ1sSTO£¬Ö»ÓÐ8¸öSTO£¬µ±Ê¹ÓÃSTO-3Gʱ£¬ÉÏÊöÿ¸öSTOÒÔÏàͬÀàÐ͵Ä3¸öGTO±íʾ¡£STO-nG»ù×éÓжþ¸öÓŵ㣺(1)ÒÔGTO±Æ½üSTO£¬±£ÁôSTOÌØÐÔ£¬»¯Ñ§¸ÅÄî½ÏÇ¿£»(2) ʹÓÃÓ÷½±ã£¬ÈÝÒ×½«ÕâÀà»ù×é·ÅÔÚ³ÌÐòÀ±ãÓÚ¼ÆËã¸÷ÀàÔ­×Ó¡£
n-3lG»ù×é   
       ÔÚSTO-nG»ù×é»ù´¡Ö®ÉÏ£¬·¢Õ¹ÁËÃûΪ¼Û²ã·ÖÁÑ»ùµÄn-31G»ù×éϵÁУ®n=4£¬5£¬6£¬Ëü½«Ô­×ÓµÄÄÚ²ã¹ìµÀÒÔSTO-nGÐÎʽ±íʾ£¬¶ø¼Û²ã¹ìµÀÒÔ3¸öGTOÓë1¸öGTOÀ´±íʾ£»ÕâÀà»ù×éĿǰֻ¹«²¼ÁËÉÙÊý¼¸¸öÔªËØµÄÓйزÎÊý£¬ÈçH¡¢C¡¢N¡¢O¡¢FµÈ¡£ÔÚn-31G»ù´¡ÉÏ£¬¶Ô·ÇÇâÔªËØµÄÔ­×ÓÔÙ¼ÓÉϼ«»¯º¯Êý£¬³ÆÎªn-31G*»ù£¬Èç¹ûÇâÔ­×ÓÒ²¼Ó¼«»¯º¯Êý£¬Ôò³ÆÎªn-31G**»ù¡£n-3lG»ùϵÁеļÆË㾫¶ÈÔ¶±ÈSTO-G»ù×é¸ß¡£ÀàËÆn-3lG£¬¹«²¼ÁË6-21GÓë3-21G,ºóÕß³£±»Ê¹Óá£
5Â¥2008-09-19 01:47:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

jghe

½ð³æ (ÖøÃûдÊÖ)

¿´¿´ÊֲᣬÉÏÃæÐ´µÃºÜÇå³þ
2Â¥2008-09-18 20:23:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangdi6802

Òø³æ (СÓÐÃûÆø)

6-31G+£¨d) µÈͬÓÚ6-31G(d)Âð£¿

6-31G+£¨d) µÈͬÓÚ6-31G(d)Âð£¿
ÁÁ½£¾«Éñ
3Â¥2008-09-18 20:32:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hairan

ľ³æ (ÖøÃûдÊÖ)

î§Ë¯Ä¾³æ

¡ï
µÆËþÊØÍûÕß(½ð±Ò+1,VIP+0):лл֧³ÖСľ³æ
Èç¹ûÄãµÄµçÄÔÉϰ²×°ÁËwindows°æµÄgaussian03£¬×¢Ò⣺Êǰ²×°µÄ£¬¶ø²»ÊÇÄÇÖÖÖ±½Ó¿½±´¹ýÀ´µÄ£¬ÄÇôµã»÷   ¿ªÊ¼ -> ³ÌÐò  ->  Gaussian 03W -> Gaussian 03W Help ÔÚ´ò¿ªµÄÍøÒ³ÖÐÕÒµ½ Basis Sets£¬ÀïÃæ½éÉܵĺÜÏêϸ¡£
¾ÝȨÍþ±¨Ö½µ÷²é£¬84%µÄÇàÉÙÄê·¸×ïÕßÓÐÍæµç×ÓÓÎÏ·µÄ¾­Àú£¬¹ÊÓ¦¸Ã½ûÖ¹¾­Óªµç×ÓÓÎÏ·¡£¾ÝÎÒÃÇËùÖª£¬100%µÄÇàÉÙÄê·¸×ïÕßÓд©Ð¬µÄ¾­Àú£¬¹ÊÖÆÐ¬³§Ó¦¸ÃÍ£Òµ¡£
4Â¥2008-09-18 20:46:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÎåÒØ´óѧÍÁľ¹¤³ÌÕе÷¼ÁÉú2026 +3 wyutj 2026-03-31 4/200 2026-04-03 18:21 by zengxj_7201
[¿¼ÑÐ] 283·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +27 ÂÞKAKA 2026-04-02 27/1350 2026-04-03 17:56 by weijorn
[¿¼ÑÐ] 266·Ö£¬Çó²ÄÁÏÏà¹Ø×¨Òµµ÷¼Á +13 ÍÛºôºßºôºß 2026-03-30 15/750 2026-04-03 15:24 by arrow8852
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¹¤Òµ´óѧ£¬324·ÖÇóµ÷¼Á +8 Áã°Ë# 2026-03-28 8/400 2026-04-03 14:15 by °ÙÁéͯ888
[¿¼ÑÐ] ¹¤¿Æ 267Çóµ÷¼Á +5 wanwan00 2026-04-02 7/350 2026-04-03 14:14 by zhangdingwa
[¿¼ÑÐ] 320Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 3/150 2026-04-03 11:40 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼ÑÐ] 330·ÖÇóµ÷¼Á +15 qzenlc 2026-03-29 15/750 2026-04-02 21:41 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤0856£¬³õÊÔ334 +3 26¿¼ÑвÄÁÏ 2026-04-02 3/150 2026-04-02 21:22 by dongzh2009
[¿¼ÑÐ] 349Çóµ÷¼Á +10 zwjjjjjj 2026-03-31 10/500 2026-04-02 20:13 by dongzh2009
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +10 ÔÂÔÂÄñľ 2026-04-01 10/500 2026-04-02 12:57 by wxiongid
[¿¼ÑÐ] 311Çóµ÷¼Á +14 À¶ÔÂÁÁÁÁ 2026-03-30 14/700 2026-04-02 12:18 by 1753564080
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-04-02 4/200 2026-04-02 09:52 by yulian1987
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶361·Ö£¬»¯Ñ§Çóµ÷¼Á +4 Nicole88888 2026-04-01 4/200 2026-04-01 10:08 by ÌÆãå¶ù
[¿¼ÑÐ] 375Çóµ÷¼Á +7 ÓêÏÄÕûÒ¹ 2026-03-29 7/350 2026-03-31 18:52 by xhai2011
[¿¼ÑÐ] 340Çóµ÷¼Á +4 Ï£ÍûÈç´Ëi 2026-03-31 4/200 2026-03-31 16:40 by 690616278
[»ù½ðÉêÇë] ÃæÉÏ5BÄÜÉÏ»áÂ𣿠+8 redcom 2026-03-29 8/400 2026-03-31 15:53 by niuailing
[¿¼ÑÐ] µ÷¼ÁÇóԺУÕÐÊÕ +7 º×¾¨¸ë 2026-03-28 7/350 2026-03-31 11:21 by oooqiao
[¿¼ÑÐ] Ò»Ö¾Ô¸´óÁ¬Àí¹¤´óѧ²ÄÁÏÇóµ÷¼Á +6 Gymno 2026-03-30 6/300 2026-03-31 07:26 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 370Çóµ÷¼Á +3 080700µ÷¼Á 2026-03-30 3/150 2026-03-31 01:09 by A_Zhe
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û