²é¿´: 2868  |  »Ø¸´: 8

xuzhubing

½ð³æ (³õÈëÎÄ̳)


[½»Á÷] guassianÊä³öÎļþÖеÄ.a.uµÄÄÜÁ¿»»Ëã

ÎÒÓÃgaussianÓÅ»¯Ò»¸ö¼¤·¢Ì¬¹¹Ðͺó£¬Êä³öÎļþ¶¼»á¸ø³öÒ»¸öÄÜÁ¿Öµ¡£ÔÚgaussianviewÖдò¿ªµÄµ¥Î»ÊÇ.a.u  ±ÈÈçÎÒµÄÊÇ£ºState=1-A|HF=-307.7367273£¬ÇëÎÊÕâ¸öµ¥Î»ÊÇʲô£¿ÓÐÈË˵ÊÇÔ­×Óµ¥Î»¡£ÄÇÈçºÎ»»Ëã³ÉeV¼°KCal/mol.»»Ëã±ÈÀýÊÇʲô£¿Çë¸ßÊÖÖ¸µã¡£ÎÒ¿´µ½ÓеÄ×ÊÁÏÖÐÊÇ1 a.u.£¨ÄÜÁ¿£©= 1 Hartree = mee4/((4¦Ð¦Å0)2'2) = 27.2114 eV¡£ÄÇÎÒ°´ÕÕÕâ¸öÔõô»»Ë㣿8000¶àeV?¸Ð¾õ²»¶Ô°¡£¡£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lishijunzong

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
xuzhubing: ½ð±Ò+3, лл 2012-11-05 12:13:08
1auµÈÓÚ27.2evµÈÓÚ627.5kcal¡£Äã¼ÆËãµÄÊÇÒ»¸ö»¯ºÏÎïµÄÄÜÁ¿£¬»¹ÒªÓëÏàÓ¦µÄ»ù̬Ïà¼õ²ÅÊÇÄãÒªµÄÄÜÁ¿
2Â¥2012-11-05 11:39:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xuzhubing

½ð³æ (³õÈëÎÄ̳)


ÒýÓûØÌû:
2Â¥: Originally posted by lishijunzong at 2012-11-05 11:39:43
1auµÈÓÚ27.2evµÈÓÚ627.5kcal¡£Äã¼ÆËãµÄÊÇÒ»¸ö»¯ºÏÎïµÄÄÜÁ¿£¬»¹ÒªÓëÏàÓ¦µÄ»ù̬Ïà¼õ²ÅÊÇÄãÒªµÄÄÜÁ¿

ÎÒÊÇÓÃCASSCFËãµÄ¼¤·¢Ì¬µÄ¡£ÄÇÎÒ¼õÈ¥µÄÊÇÓÃCASSCFËãµÃS0µÄÄÜÁ¿»¹ÊǼõÈ¥ÓÃB3LYP opt¼ÆËãµÄS0µÄÄÜÁ¿£¿Ð»Ð»
3Â¥2012-11-05 12:07:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lishijunzong

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
xuzhubing: ½ð±Ò+1, лл£¬Ã÷°×ÁË 2012-11-05 13:08:36
ÒýÓûØÌû:
3Â¥: Originally posted by xuzhubing at 2012-11-05 12:07:42
ÎÒÊÇÓÃCASSCFËãµÄ¼¤·¢Ì¬µÄ¡£ÄÇÎÒ¼õÈ¥µÄÊÇÓÃCASSCFËãµÃS0µÄÄÜÁ¿»¹ÊǼõÈ¥ÓÃB3LYP opt¼ÆËãµÄS0µÄÄÜÁ¿£¿Ð»Ð»...

×îºÃ»¹ÊÇͬһ»ù×éËãµÄ»ù̬ÄÜÁ¿
4Â¥2012-11-05 12:55:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷ËÆºõûÌáµ½»ù×é°É
5Â¥2012-11-05 16:46:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xuxj

ľ³æ (³õÈëÎÄ̳)


¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
xuzhubing: ½ð±Ò+1 2012-11-06 09:06:51
cenwanglai: ½ð±Ò+2, лл»Ø¸´¡£a.u.¿´ÆðÀ´Ò²ÏñÊÇÔ­×Óµ¥Ôª£¬Ò²ÏñÊÇarbitary unit. 2012-11-07 09:45:42
µ¥Î».a.u£¬ÊÇϵͳ×Ô¶¯¸ø³öµÄĬÈϵ¥Î»£¬Ò»°ãÊÇÖ¸Hartree£¬²»ÊÇÔ­×Óµ¥Î»£¬ËµÊÇÔ­×Óµ¥Î»£¬ÊÇÒÜÏë¶øÒÑ¡£
6Â¥2012-11-06 06:41:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xuzhubing

½ð³æ (³õÈëÎÄ̳)


ÒýÓûØÌû:
5Â¥: Originally posted by ZJboy at 2012-11-05 16:46:00
Â¥Ö÷ËÆºõûÌáµ½»ù×é°É

Ó¦¸ÃÊÇͬһ¸ö·½·¨Å¶£¬»ú×é¶¼ÊÇ6-31g*
7Â¥2012-11-06 09:08:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄÏ·É̽

½û³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
cenwanglai: ½ð±Ò+1, лл»Ø¸´~ 2012-11-07 09:44:06
±¾ÌûÄÚÈݱ»ÆÁ±Î

8Â¥2012-11-06 22:56:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

marson

Òø³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
1 a.u= 1 Hartree=1.59360*10-3 kcal/mol=3.67493*10-2=4.55634cm-1=3.80880*10-4kJ/mol
9Â¥2012-11-09 15:21:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xuzhubing µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ÌåÖÆÄÚ³¤±²ËµÌåÖÆÄÚ¾ø´ó²¿·ÖÒ»±²×ÓÔڵײ㣬ÈçͬÄãÃÇÒ»Ñù´ó²¿·ÖÆÕͨ½ÌʦæÇÒÊÕÈëµÍ +10 ˲ϢÓîÖæ 2026-02-20 13/650 2026-02-23 11:23 by holypower
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 8/400 2026-02-23 09:35 by w4l55oybr1
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 09:29 by w4l55oybr1
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 usprnugpzw 2026-02-21 11/550 2026-02-23 09:24 by w4l55oybr1
[½Ìʦ֮¼Ò] ΪʲôÖйú´óѧ¹¤¿Æ½ÌÊÚÃÇË®ÁËÄÇô¶àËùνµÄ¶¥»á¶¥¿¯£¬µ«»¹ÊÇ×ö²»³öÓîÊ÷»úÆ÷ÈË£¿ +5 »¶ÀÖËÌÒ¶Ýè 2026-02-21 8/400 2026-02-23 09:19 by »¶ÀÖËÌÒ¶Ýè
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 w89i99eaeh 2026-02-22 5/250 2026-02-23 08:04 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 6/300 2026-02-23 07:59 by w4l55oybr1
[²©ºóÖ®¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +6 3dfhjxgsh7 2026-02-22 9/450 2026-02-23 07:49 by w4l55oybr1
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 4/200 2026-02-23 06:46 by jsjzfl
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:29 by w4l55oybr1
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 06:24 by w4l55oybr1
[¿¼²©] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +5 3dfhjxgsh7 2026-02-22 6/300 2026-02-23 02:04 by 5jlh3qtdvx
[½Ìʦ֮¼Ò] °æÃæ·Ñ¸Ã½»Âð +7 Æ»¹ûÔÚÄÄÀï 2026-02-22 8/400 2026-02-22 22:37 by otani
[»ù½ðÉêÇë] ÃæÉÏ¿ÉÒÔ³¬¹ý30Ò³°É£¿ +4 °¢À­¹±aragon 2026-02-22 4/200 2026-02-22 21:22 by ɽÎ÷Ðü¿ÕË¿ÕÐüÎ
[ÂÛÎÄͶ¸å] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +4 usprnugpzw 2026-02-21 6/300 2026-02-22 19:48 by w89i99eaeh
[¿¼ÑÐ] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 3dfhjxgsh7 2026-02-22 4/200 2026-02-22 16:52 by khieu8v8m0
[ÕÒ¹¤×÷] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 usprnugpzw 2026-02-22 3/150 2026-02-22 16:37 by khieu8v8m0
[¹«Åɳö¹ú] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8 O5 51O 54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 usprnugpzw 2026-02-21 4/200 2026-02-22 16:27 by khieu8v8m0
[»ù½ðÉêÇë] ʲôÊÇÈËÒ»Éú×îÖØÒªµÄ£¿ +4 ˲ϢÓîÖæ 2026-02-21 4/200 2026-02-22 11:44 by huagongfeihu
[»ù½ðÉêÇë] ½ñÄê´ºÍíÓм¸¸ö½ÚÄ¿ºÜ²»´í£¬µãÔÞ£¡ +11 ˲ϢÓîÖæ 2026-02-16 12/600 2026-02-21 21:14 by lq493392203
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û