²é¿´: 4357  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ÃϹãê»

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] Ïë¼ÆËã·Ö×Ó´Ó»ù̬ԾǨµ½¼¤·¢Ì¬ÏÂLUMOºÍHOMOµç×Ó²¨º¯ÊýµÄÖØµþ»ý·Ö£¬ËµÃ÷Êé¿´ºýÍ¿ÁË ÒÑÓÐ1È˲ÎÓë

SobÀÏʦÄúºÃ£¬ÎÒÏë¼ÆËã·Ö×Ó´Ó»ù̬ԾǨµ½¼¤·¢Ì¬ÏÂLUMOºÍHOMOµç×Ó²¨º¯ÊýµÄÖØµþ»ý·Ö£¬MultiwfnÖмÆËãÖØµþ»ý·ÖºÃ¶à,ÎÒ¿´ºýÍ¿Á˲»Öª¸ÃÓÃÄĸö¡£
ÕâÊÇ·Ö×ÓÄÚµÄԾǨ£¬Ò»¶¨²»ÊÇ˵Ã÷ÊéÖеķÖ×Ó¼ä¹ìµÀÖØµþ»ý·Ö¡£
µ«ÊDZÈÈç3.100.5 ÊÇalpha ºÍ beta ¹ìµÀµÄÖØµþ»ý·Ö  3.200.6 Á½¸ö²¨º¯Êý¹ìµÀÖØµþ»ý·Ö    3.18.4 ¼ÆËãAOM  
¿´ÌâÄ¿ÎÒ¶¼¾õµÃ¿ÉÄÜÊÇÎÒÒªÓõ쬵«¿´ÁËÄÚÈÝÓÖ¾õµÃ¶¼²»Ïñ£¬ÎÒ¿´ºýÍ¿ÁË£¬Çë½ÌSobÀÏʦµÄÖ¸µ¼£¡Ð»Ð»ÀÏʦ£¡

±ÈÈçÏÂÃæÎÒËãÁ˸öC2H2·Ö×ӵ路¢ÄÜ£¬µç×Ó¹ìµÀÈçÏ£¬ÎÒÏë¼ÆËã¸ÃHOMOºÍLUMOµÄ²¨º¯ÊýµÄÖØµþ»ý·Ö£¬ÇëÎÊÀÏʦMultiwfnÖеÄÄĸöÖØµþ»ý·ÖÖ¸µÄÊÇÕâ¸ö°¡¡£

Ïë¼ÆËã·Ö×Ó´Ó»ù̬ԾǨµ½¼¤·¢Ì¬ÏÂLUMOºÍHOMOµç×Ó²¨º¯ÊýµÄÖØµþ»ý·Ö£¬ËµÃ÷Êé¿´ºýÍ¿ÁË
newsubmit.jpg
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhou2009: ½ð±Ò+4 2014-05-21 07:09:57
ÃϹãê»: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2014-05-21 09:01:53
ÄãµÄÌåϵÊDZտDzãÌåϵ£¬ËùÒÔºÍalphaºÍbeta¹ìµÀµÄÖØµþ»ý·ÖÎÞ¹Ø
AOM¿ÉÒÔÈÏΪÊÇÿ¸öÔ­×Ó¶ÔÓÚ·Ö×Ó¹ìµÀ¼äÖØµþ»ý·ÖµÄ¹±Ï×£¬ÄãÑо¿µÄÒ²²»ÊÇÕâ¸öÎÊÌâ
ÊÖ²á3.200.6½Ú¶ÔÓ¦µÄ²»ÊÇÒ»°ãÒâÒåµÄ¹ìµÀ¼äµÄÖØµþ»ý·Ö£¬¶øÊǹìµÀµÄÄ£µÄÖØµþ»ý·Ö¡£¹ìµÀÊÇÓÐÕý¸ºÏàλµÄ£¬¶ø¹ìµÀµÄÄ£µÈÓÚÈ¡Á˾ø¶ÔÖµ£¬´¦´¦ÎªÕý¡£Òò´ËµÃµ½µÄÖµÌåÏÖµÄÊǹìµÀµÄÖØµþ³Ì¶È£¬µ«²»¿¼ÂÇÏàλµÄÕý¸ºµÖÏûÎÊÌâ¡£

¶ÔÓڱտDzãÌåϵ£¬ÓÉÓÚ·Ö×Ó¹ìµÀ¼ä¶¼ÊÇÕý½»µÄ£¬ËùÒÔÄãËãHOMO-LUMOµÄÖØµþ»ý·ÖÊÇûÓÐÒâÒåµÄ£¬¿Ï¶¨Îª0¡£
4Â¥2014-05-20 21:34:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð
1

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
2Â¥2014-05-20 16:13:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÃϹãê»

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by »ÆÖDZë at 2014-05-20 16:13:36
1

£¿
3Â¥2014-05-20 19:46:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÃϹãê»

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by sobereva at 2014-05-20 21:34:15
ÄãµÄÌåϵÊDZտDzãÌåϵ£¬ËùÒÔºÍalphaºÍbeta¹ìµÀµÄÖØµþ»ý·ÖÎÞ¹Ø
AOM¿ÉÒÔÈÏΪÊÇÿ¸öÔ­×Ó¶ÔÓÚ·Ö×Ó¹ìµÀ¼äÖØµþ»ý·ÖµÄ¹±Ï×£¬ÄãÑо¿µÄÒ²²»ÊÇÕâ¸öÎÊÌâ
ÊÖ²á3.200.6½Ú¶ÔÓ¦µÄ²»ÊÇÒ»°ãÒâÒåµÄ¹ìµÀ¼äµÄÖØµþ»ý·Ö£¬¶øÊǹìµÀµÄÄ£µÄ ...

ÄÇÇë½ÌÀÏʦ£¬Èç¹ûÊÇ¿ª¿Ç²ãÌåϵ£¬HOMO-LUMOµÄÖØµþ»ý·ÖÄÜÓÐMultiwfn³ÌÐò¼ÆËãÂ𣿸ÃÓÃÄĸö²¿·Ö°¡£¿
5Â¥2014-05-21 09:03:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +7 rare12345 2026-03-18 7/350 2026-03-18 14:31 by laoshidan
[¿¼ÑÐ] 297Çóµ÷¼Á +8 Ï·¾«µ¤µ¤µ¤ 2026-03-17 8/400 2026-03-18 14:30 by laoshidan
[¿¼ÑÐ] ÊÕ¸´ÊÔµ÷¼ÁÉú +4 ÓêºóÇïºÉ 2026-03-18 4/200 2026-03-18 14:16 by elevennnne
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +6 ¿×Ö¾ºÆ 2026-03-12 11/550 2026-03-17 14:41 by ÖÜÖÛÖÛ77
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +4 °²È«Éϰ¶£¡ 2026-03-16 4/200 2026-03-17 14:02 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶274Ò»Ö¾Ô¸211Çóµ÷¼Á +6 Ñ¦ÔÆÅô 2026-03-15 6/300 2026-03-17 11:05 by ѧԱh26Tkc
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[»ù½ðÉêÇë] ½ñÄêµÄ¹ú»ù½ðÊÇ´ò·ÖÖÆÂ𣿠50+3 zhanghaozhu 2026-03-14 3/150 2026-03-16 17:07 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +13 enenenhui 2026-03-13 14/700 2026-03-16 15:19 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] ѧ˶285Çóµ÷¼Á +13 Wisjxn 2026-03-12 46/2300 2026-03-14 10:33 by JourneyLucky
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á 085600Ó¢Ò»Êý¶þ×Ü·Ö302 ǰÈý¿Æ235 ¾«Í¨»úÆ÷ѧϰ Ò»Ö¾Ô¸¹þ¹¤´ó +4 ÁÖyaxin 2026-03-12 4/200 2026-03-13 22:04 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[¿¼ÑÐ] 270Çóµ÷¼Á 085600²ÄÁÏÓ뻯¹¤×¨Ë¶ +3 YXCT 2026-03-11 3/150 2026-03-13 10:13 by houyaoxu
[¿¼ÑÐ] 283Çóµ÷¼Á£¬²ÄÁÏ¡¢»¯¹¤½Ô¿É +8 ËÕ´òË®7777 2026-03-11 10/500 2026-03-13 09:06 by Linda Hu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û