²é¿´: 2356  |  »Ø¸´: 6

wynli

Ìú³æ (СÓÐÃûÆø)

[ÇóÖú] binding energy Ó¦¸ÃÔõôËãµÄ

Õâ¸öÊÇËãµÄBSSE ÀïÃæÓÐscf5¸öÄÜÁ¿Öµ ×îºóÓÖ2¸öÖµ
binding energy Ó¦¸ÃÔõôËã¶î
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

Ó곿Ìïľ

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
gmy1990(½ð±Ò+2): 2011-10-19 18:29:58
wynli(½ð±Ò+5): 2011-11-08 15:16:21
EB = (EP - ER) +  ¦¤EBSSE        
EBÊÇÓÐBSSEУÕýʱµÄ½áºÏÄÜ,EPºÍERÊDz»¼ÓBSSEУÕýʱµÄ²úÎï×ÜÄÜÁ¿ºÍ·´Ó¦Îï×ÜÄÜÁ¿£¨ÕâÁ½¸ö²»ÒªÓÃBSSEÈÎÎñÀïµÄÖµ£¬¶øÊǵ¥¶À¼ÆËãµ¥µãÄܵÄÖµ£©£¬¦¤EBSSEÊDzúÎïµÄBSSEУÕýÄÜÁ¿(¾ÍÊÇ×îºóCounterpoise: BSSE energy =ºóÃæµÄÖµ) ¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

[url=http://ip.WoTuLa.com][img]http://i.WoTuLa.com/note.png?name=Ó곿Ìïľ&say=²»ÒªÌ«ÐÁ¿àŶ¡£[/img][/url]
2Â¥2011-10-19 09:03:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wynli

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by Ó곿Ìïľ at 2011-10-19 09:03:59:
EB = (EP - ER) +  ¦¤EBSSE        
EBÊÇÓÐBSSEУÕýʱµÄ½áºÏÄÜ,EPºÍERÊDz»¼ÓBSSEУÕýʱµÄ²úÎï×ÜÄÜÁ¿ºÍ·´Ó¦Îï×ÜÄÜÁ¿£¨ÕâÁ½¸ö²»ÒªÓÃBSSEÈÎÎñÀïµÄÖµ£¬¶øÊǵ¥¶À¼ÆËãµ¥µãÄܵÄÖµ£©£¬¦¤EBSSEÊDzúÎïµÄBSSEУÕýÄÜÁ¿(¾ÍÊÇ×î ...

Ŷ ºÃµÄ ллÄã ÎÒÔÙËãËãµ¥µãÄÜ¿´¿´Àï±ßµÄÖµ
3Â¥2011-10-19 09:26:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wynli

Ìú³æ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by Ó곿Ìïľ at 2011-10-19 09:03:59:
EB = (EP - ER) +  ¦¤EBSSE        
EBÊÇÓÐBSSEУÕýʱµÄ½áºÏÄÜ,EPºÍERÊDz»¼ÓBSSEУÕýʱµÄ²úÎï×ÜÄÜÁ¿ºÍ·´Ó¦Îï×ÜÄÜÁ¿£¨ÕâÁ½¸ö²»ÒªÓÃBSSEÈÎÎñÀïµÄÖµ£¬¶øÊǵ¥¶À¼ÆËãµ¥µãÄܵÄÖµ£©£¬¦¤EBSSEÊDzúÎïµÄBSSEУÕýÄÜÁ¿(¾ÍÊÇ×î ...

ÄãºÃ
ÎÒ°´ÕÕÄãµÄ·½·¨Ëã³öµÄbinding energy ÔõôºÍÎÄÏ×ÖеIJî±ðºÜ´óÄØ¡£¡£¡£¡£
Òª²»Òª°ÑÎÒËãµÄÊýÖµ³¤´«Äú¿´¿´
4Â¥2011-11-02 17:12:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ó곿Ìïľ

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï ¡ï
Сºì¶¹(½ð±Ò+3): thanks 2011-11-03 16:50:43
ÎÒÊǸù¾ÝÕâÆªÎÄÏ×ËãµÄ£¬½áºÏÄÜȷʵÓв»ÉÙËã·¨£¬ÒªÃ´Äã°ÑÄãµÄ²Î¿¼ÎÄÏ×Ìù³öÀ´£¬ÎÒ¿´¿´¡£
DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties
of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes
dx.doi.org/10.1021/jp2001157
[url=http://ip.WoTuLa.com][img]http://i.WoTuLa.com/note.png?name=Ó곿Ìïľ&say=²»ÒªÌ«ÐÁ¿àŶ¡£[/img][/url]
5Â¥2011-11-03 10:31:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

daniel009

½û³æ (³õÈëÎÄ̳)

±¾ÌûÄÚÈݱ»ÆÁ±Î

6Â¥2011-11-07 15:26:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wynli

Ìú³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by daniel009 at 2011-11-07 15:26:45:
ͬÑùÐÂÊÖ£¬Í¬ÑùµÄÎÊÌâ°¡¡£¹Ø×¢£¬Ö§³ÖÂ¥Ö÷¡£


»¥Öú»¥Öú1°¡°¡
7Â¥2011-11-08 15:17:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wynli µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +7 scalable 2026-08-24 7/350 2026-08-24 23:01 by anata1209
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +7 ͼÀ²Í¼À² 2026-08-24 8/400 2026-08-24 22:00 by maomao_da
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +10 fansofjerry 2026-08-21 10/500 2026-08-24 21:03 by zhanghaozhu
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +17 ÑòÑü°å 2026-08-21 19/950 2026-08-24 16:52 by iaeyuan
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 21/1050 2026-08-24 14:21 by refreshing11
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +6 Ñ׻ƹóëÐ 2026-08-22 7/350 2026-08-24 11:58 by 6543yes
[»ù½ðÉêÇë] ÅóÓÑȦ¿´µ½µÄ +7 wangzilk 2026-08-18 9/450 2026-08-24 10:50 by cmrandy
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +10 CrisMessi 2026-08-18 11/550 2026-08-24 06:50 by ¿ªÐĵÄСʨ×Ó
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
[»ù½ðÉêÇë] ÖØÒªÏûÏ¢£¬ÖÐÎçϵͳÔÚά»¤ +11 yuleib84 2026-08-18 12/600 2026-08-20 11:09 by xskun
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û