±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1617  |  »Ø¸´: 10

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
7Â¥: Originally posted by shuangliwang at 2014-03-14 19:21:30
Ne2                                                     
GAUSSIAN            110 MOL ORBITALS    144 PRIMITIVES        2 NUCLEI
  Ne   1    (CENTRE  1)   0.00000000  0.00000000  2.97498397  CHARGE ...

´ÓÕâÐ©×ø±ê¿ÉÒÔ¿´³ö£¬ÐèÒªÔÚGVÖн«ÓÅ»¯µÄºó½á¹ûÐÂдһ¸öÊäÈëÎļþ£¬ÓÃÕâÀïµÄ¶þNe×ø±ê£¬²¢ÇÒÔÚNe2µÄ×ø±êÖзֱðÕª³ö¶þNe×ø±ê·Ö±ð¼ÆËãʱ£¬Òª¼Ónosymm¹Ø¼ü´Ê£¬·ñÔò»á½øÐжԳÆÐÔ²Ù×÷£¬½«¶þNe·Ö±ð·Åµ½×ø±êÔ­µã£¬³öÏÖʧÎó¡£
11Â¥2014-03-15 13:12:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ shuangliwang µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 347²ÄÁÏר˶Çóµ÷¼Á +7 zj8215216 2026-04-06 7/350 2026-04-06 21:57 by dongzh2009
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] 319·Ö085702°²È«¹¤³ÌÇóµ÷¼Á +4 rious 2026-04-05 4/200 2026-04-06 11:08 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] 377Çóµ÷¼Á +6 by.ovo 2026-04-05 6/300 2026-04-05 22:18 by dongzh2009
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÖÕ²»ËÆ´Óǰ 2026-04-05 3/150 2026-04-05 20:07 by à£à£à£0119
[¿¼ÑÐ] ¹¤¿Æ08-»úеר˶-Çóµ÷¼Á +3 À×Å··ÉÌß 2026-04-02 3/150 2026-04-05 18:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á +6 cs0106 2026-04-05 6/300 2026-04-05 16:34 by imissbao
[¿¼ÑÐ] 085600µ÷¼Á +9 ¶«ÕÕÕÕÕÕ 2026-04-04 9/450 2026-04-05 13:44 by ujn_zhuj
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +14 ²×º£ÇáÖÛe 2026-04-04 14/700 2026-04-05 09:53 by ÖìÔÆ»¢202
[¿¼ÑÐ] ¡£ +5 ÎíÓ뺣 2026-04-02 6/300 2026-04-04 19:53 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 301Çóµ÷¼Á +14 A_JiXing 2026-04-01 14/700 2026-04-03 18:31 by lsÁõ˧
[¿¼ÑÐ] 313Çóµ÷¼Á +3 ¡«Î¢Î¢Á¹¡« 2026-04-03 3/150 2026-04-03 11:25 by à£à£à£0119
[¿¼ÑÐ] Çóµ÷¼Á 302·Ö³õÊÔ 0854 +5 Áæ¿ÉÀÖ 2026-04-02 5/250 2026-04-02 17:53 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] ũѧ¿¼ÑÐÇóµ÷¼Á +3 dkdkxm 2026-04-01 3/150 2026-04-02 16:04 by wangjagri
[¿¼ÑÐ] ѧ˶»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧ320+Çóµ÷¼Á +8 ÅûÐÇºÓ 2026-04-02 8/400 2026-04-02 14:12 by oooqiao
[¿¼ÑÐ] 307·ÖÇóµ÷¼Á +14 (o~o) 2026-03-31 15/750 2026-04-01 20:43 by longlotian
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
[¿¼ÑÐ] Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý +3 lfy760306 2026-03-31 3/150 2026-04-01 01:57 by Creta
[¿¼ÑÐ] ¼ª´óÉúÎïѧ326·ÖÇóµ÷¼Á +3 sunnyupup 2026-03-31 3/150 2026-03-31 09:28 by longlotian
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û