²é¿´: 513  |  »Ø¸´: 4

zml2009

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] ¹ìµÀ¶Ô³ÆÐÔ

ÇëÎÊÔÚgaussian¼ÆËãʱ¹ìµÀ³öÏÖÎʺŵ«Õý³£½áÊøÊÇÔõô»ØÊ£¿ÕâÑùÓÅ»¯µÄ½á¹û¿ÉÓÃÂð£¿Ð»Ð»¸ßÊÖÖ¸µã£¡
Initial guess orbital symmetries:
Alpha Orbitals:
       Occupied  (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B)
                 (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
                 (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A)
                 (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B)
                 (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A)
                 (B) (A) (?A)
       Virtual   (?A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
                 (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B)
                 (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B)
                 (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
                 (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A)
Orbital symmetries:
Alpha Orbitals:
       Occupied  (?A) (?A) (?A) (?A) (B) (B) (B) (B) (B) (B) (B)
                 (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
                 (B) (B) (B) (B) (B) (B) (B) (?A) (?A) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B)
       Virtual   (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gmy1990

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÄãÊÇÏëҪʲôÑùµÄÓÅ»¯½á¹û£¬ÕâºÍ¹ìµÀ¶Ô³ÆÐÔÓÐʲôÁªÏµ£¿ÄãÊÇÒª×ö¹âÆ×Ö¸Õý£¿ËùÒÔÄãÏÈŪÃ÷°×Äãµ½µ×ÏëÒª¸Éʲô°É¡£
2Â¥2011-04-24 18:46:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zml2009

ľ³æ (ÕýʽдÊÖ)

ÎÒÖ÷ÒªÊÇÏëÒªÄÜÁ¿ºÍµçºÉ·Ö²¼£¬HOMO LUMOÄÜ϶ֵ£¬ÎʺŶÔÕâЩÓÐÓ°ÏìÂð£¿
3Â¥2011-04-24 19:04:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gmy1990

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

zml2009(½ð±Ò+2): »Ø¸´ÂúÒâ 2011-04-24 21:34:13
ûʲôӰÏ죬ËûÒ²Ö»ÊǹìµÀ¶Ô³ÆÐԲ²â
4Â¥2011-04-24 19:06:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zml2009

ľ³æ (ÕýʽдÊÖ)

ºÃµÄ£¬Ð»Ð»
5Â¥2011-04-24 21:34:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zml2009 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 311Çóµ÷¼Á +6 ¶¬Ê®Èý 2026-03-18 6/300 2026-03-22 20:18 by edmund7
[¿¼ÑÐ] 324Çóµ÷¼Á +6 luckyѽѽѽѼ 2026-03-20 6/300 2026-03-22 16:01 by ColorlessPI
[¿¼ÑÐ] 298Çóµ÷¼ÁÒ»Ö¾Ô¸211 +3 Éϰ¶6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
[¿¼ÑÐ] 285Çóµ÷¼Á +6 ytter 2026-03-22 6/300 2026-03-22 12:09 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 384Çóµ÷¼Á +3 ×Óϵ²© 2026-03-22 4/200 2026-03-22 11:04 by ²«»÷518
[¿¼ÑÐ] ²ÄÁÏѧ˶301·ÖÇóµ÷¼Á +7 Liyouyumairs 2026-03-21 7/350 2026-03-21 22:31 by peike
[¿¼ÑÐ] 326Çóµ÷¼Á +5 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 8/400 2026-03-21 19:33 by ColorlessPI
[¿¼ÑÐ] 0805²ÄÁÏ320Çóµ÷¼Á +3 ÉÎïÓï 2026-03-20 3/150 2026-03-21 15:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +3 ÀîéóÄÐ003 2026-03-20 3/150 2026-03-21 13:28 by ²«»÷518
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +4 ÁÙÔó¾³llllll 2026-03-17 5/250 2026-03-21 02:23 by JourneyLucky
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +8 .6lL 2026-03-18 8/400 2026-03-21 00:58 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +7 ˾¿Õ. 2026-03-18 7/350 2026-03-20 23:08 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤²ÄÁϹ¤³Ìר˶µ÷¼Á +9 Doleres 2026-03-19 9/450 2026-03-20 22:36 by JourneyLucky
[¿¼ÑÐ] 261ÇóBÇøµ÷¼Á£¬¿ÆÑо­Àú·á¸» +3 Å£Ä̺Üæ 2026-03-20 4/200 2026-03-20 19:34 by JourneyLucky
[¿¼ÑÐ] 086500 325 Çóµ÷¼Á +3 Áì´øÐ¡ÐÜ 2026-03-19 3/150 2026-03-20 18:38 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +3 p asserby. 2026-03-15 4/200 2026-03-17 16:35 by wangkm
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û