²é¿´: 859  |  »Ø¸´: 6

zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

[ÇóÖú] Éó¸åÒâ¼ûµÄÒâ˼

The Laplacian and NBO numbers should be added to understand better the bonding situation of the new compounds.
ÏëÎÊÏÂÕâ¾ä»°ÊÇʲôÒâ˼£¬ÎÒÒÔ¼ÆËãnboÁË£¬µ«NBO numbersºÍ LaplacianÊÇʲôÒâ˼£¿Çë¸ßÈËÖ¸µã¼±ÓÃллÁË¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yanrding

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhaoyxcas: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2012-11-27 15:53:36
cenwanglai: ½ð±Ò+2, ¹ÄÀø»ØÌû~ 2012-11-28 10:19:09
Ó¦¸Ã¾ÍÊÇһЩÊýÖµ°É¡£NBOµçºÉ£¿
LaplacianɶµÄÓ¦¸ÃÊôÓÚAIM·ÖÎöµÄ·¶³ë£¬¿ÉÒÔ¿´¿´multiwfnÈí¼þµÄ½éÉÜÀïÃæÓ¦¸ÃÓв¢¼ÆËã³öÀ´¡£
»ª±±µçÁ¦´óѧ£¨±±¾©£©ÊýÀíѧԺ£¬¼ÆË㻯ѧ£¬Äý¾Û̬ÎïÀí¡£»¶Ó­ºÏ×÷£¡ÕÐ˶ʿ/²©Ê¿Ñо¿Éú£¬ÕÐÀÏʦ¡£
2Â¥2012-11-26 18:17:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï
cenwanglai: ½ð±Ò+2, ºÇºÇºÇ£¬ºÃÏñ¶¼¶ÔÉó¸åÈËÓгð~ 2012-11-28 10:18:15
Èç¹ûÊÇ·ÖÎö¹ý¶ÉÔªËØ»òÕßÖØÔªËØ£¬LaplacianºÁÎÞÒâÒ壬¿ÉÒÔһשÅĹýÈ¥£¬´ò»÷Éó¸åÈ˵ÄÏùÕÅÆøÑ棬׳ÎÒ¹úÍþ¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2012-11-26 20:54:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
3Â¥: Originally posted by beefly at 2012-11-26 20:54:00
Èç¹ûÊÇ·ÖÎö¹ý¶ÉÔªËØ»òÕßÖØÔªËØ£¬LaplacianºÁÎÞÒâÒ壬¿ÉÒÔһשÅĹýÈ¥£¬´ò»÷Éó¸åÈ˵ÄÏùÕÅÆøÑ棬׳ÎÒ¹úÍþ¡£

ºÇºÇ...˵µÄºÃ°ÔÆøÑ½£¬ÕæÏëÕù¿ÚÆøµÄ£¬Ö»ÊÇ×Ô¼ºÃ»µ×Æø¡£
4Â¥2012-11-27 15:52:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by yanrding at 2012-11-26 18:17:12
Ó¦¸Ã¾ÍÊÇһЩÊýÖµ°É¡£NBOµçºÉ£¿
LaplacianɶµÄÓ¦¸ÃÊôÓÚAIM·ÖÎöµÄ·¶³ë£¬¿ÉÒÔ¿´¿´multiwfnÈí¼þµÄ½éÉÜÀïÃæÓ¦¸ÃÓв¢¼ÆËã³öÀ´¡£

¸ß˹Èí¼þ¿ÉÒÔÖ±½Ó×öÂð£¬Ò»°ãÊÇÓÃÀ´¸ÉÂïµÄ£¿
5Â¥2012-11-27 15:53:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by beefly at 2012-11-26 20:54:00
Èç¹ûÊÇ·ÖÎö¹ý¶ÉÔªËØ»òÕßÖØÔªËØ£¬LaplacianºÁÎÞÒâÒ壬¿ÉÒÔһשÅĹýÈ¥£¬´ò»÷Éó¸åÈ˵ÄÏùÕÅÆøÑ棬׳ÎÒ¹úÍþ¡£

ÎÒ»¹ÏëÎÊÏ Laplacian Ò»°ãÊÊÓÃÓÚʲôÌåϵһ°ãÓÃÀ´×öʲô£¿
6Â¥2012-11-27 15:54:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

weiyin1977

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
cenwanglai: ½ð±Ò+2, лл 2012-11-28 10:18:32
zhaoyxcas: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú, àÅ£¬Ð»Ð»ÁË 2012-11-28 16:31:54
Ò»°ãÌåϵÖÐÓÐÇâ¼üµÈÈõÏ໥×÷Óõģ¬Ï²»¶Ëãһϡ£
GaussianÒ²ÓÐAIMÄ£¿é£¬µ«¾Ý˵ºÜ²»¸øÁ¦¡£Ò»°ãÓÃAIM2000Ëã¡£
7Â¥2012-11-28 08:33:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhaoyxcas µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÆÀÉóÒâ¼û +7 wangmingqi 2026-08-28 8/400 2026-08-28 18:42 by zhuzg0628
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-28 17:09 by winsaint
[»ù½ðÉêÇë] ÓÐûÓÐÈÔûÊÕµ½ÐÅÏ¢µÄ +3 µÂÉÐÖÐÐÐ 2026-08-27 3/150 2026-08-28 15:24 by rongshuxia
[»ù½ðÉêÇë] »ù½ð²»ÖУ¬¹²Ãã +11 eulota 2026-08-26 11/550 2026-08-28 14:22 by »ðÐdz¬ÈËxi
[»ù½ðÉêÇë] 2026ÄêÒ¶ÆóËï»ù½ð +3 bud_bud 2026-08-27 6/300 2026-08-28 11:53 by bud_bud
[»ù½ðÉêÇë] »ù½ðϵͳʲôÄÚÈÝҲûÓÐ 30+4 winsaint 2026-08-27 9/450 2026-08-28 11:06 by maolC
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] ÃæÉϺÏ×÷µ¥Î»¸ÇÕ +5 ssyjh 2026-08-27 5/250 2026-08-27 20:50 by gdfollow
[»ù½ðÉêÇë] ÉêÇëɾ³ý±¾Ìû +6 lyz123lyz 2026-08-27 7/350 2026-08-27 17:31 by Äþ¾²ÖÂÔ¶sy
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[»ù½ðÉêÇë] Ôõô¿´Çà»ùÖÐÁËûÓа¡ +5 Ò¶¾Å΢ 2026-08-26 5/250 2026-08-27 10:35 by l_zh2008
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +9 Ñ׻ƹóëÐ 2026-08-22 10/500 2026-08-26 15:40 by semaglutide
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û