²é¿´: 2182  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zhongzhan11

гæ (³õÈëÎÄ̳)

[ÇóÖú] ¸ß˹»ìºÏ»ùº¯Êý ÒÑÓÐ1È˲ÎÓë

¸ß˹3ÖÐÒ»¸ö·Ö×ÓÖв»Í¬Ô­×ÓÓò»Í¬»ùº¯Êý¼ÆËãÔõô±à³Ì£¿ÇóÀý×Ó
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhongzhan11

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by sobereva at 2014-02-27 03:07:17
ÔÚÕâÆªÌû×ÓÀïÓкÜÏêϸµÄÌÖÂÛ

GaussianÖлìºÏ»ù×éµÄÊäÈë
http://hi.baidu.com/sobereva/item/88107793764a87bdcc80e5dc

ÇëÎÊSnÔ­×ӿɲ»¿ÉÒÔÓÃSDB-cc-pVTZ»ùº¯Êý°¡

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
4Â¥2014-03-05 21:24:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

yongma2008

ľ³æ (ÖøÃûдÊÖ)

ÂÛÎÄ£¿¿à£¡Ö÷¡£

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zhongzhan11: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2014-02-26 23:46:33
gmy1990: ½ð±Ò+2 2014-02-27 03:43:38
Ïêϸ½éÉÜ£¬²égen¹Ø¼ü´Ê¾ÍÐС£
Àý×Ó£º
#B3LYP/Gen Opt
¡­¡­
<blank line>
N1 N2 N3 0
6-311++G(d,p)
****
N4 N5 N6 0
6-31G
****
2Â¥2014-02-26 23:25:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï ¡ï
gmy1990: ½ð±Ò+2 2014-02-27 03:43:45
ÔÚÕâÆªÌû×ÓÀïÓкÜÏêϸµÄÌÖÂÛ

GaussianÖлìºÏ»ù×éµÄÊäÈë
http://hi.baidu.com/sobereva/item/88107793764a87bdcc80e5dc
3Â¥2014-02-27 03:07:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

youyno

Òø³æ (ÕýʽдÊÖ)

Èç¹ûÓÐÒ»¸öÊÇØÍÊÆ£¬ÁíÒ»¸öÊÇÈ«µç×Ó£¬ÓÃgenecp,¶¼ÊÇÈ«µç×ÓÓÃgen

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ƽÉú¶àÄ¥í£¬Äжù×ÔºáÐУ¡
5Â¥2014-03-06 01:17:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +4 ÍÑÓ±¶ø³ö 2026-03-16 10/500 2026-03-18 20:59 by ÍÑÓ±¶ø³ö
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +4 1ËïÎò¿Õ 2026-03-17 4/200 2026-03-18 17:59 by fivewind
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 ÄÝÄÝninicgb 2026-03-17 3/150 2026-03-18 10:29 by macy2011
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +6 À§ÓÚÐdz¿ 2026-03-17 6/300 2026-03-18 10:21 by kkcoco25
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 268Çóµ÷¼Á +7 ºÃÔËÁ¬Ã಻¾ø 2026-03-12 8/400 2026-03-17 20:28 by xilongliang
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] ±¾ÈË¿¼085602 »¯Ñ§¹¤³Ì ר˶ +16 ²»ÖªµÀ½Ðʲô£¡ 2026-03-15 18/900 2026-03-17 17:05 by ruiyingmiao
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +5 Ð÷ÐÒÓë×Ó 2026-03-17 5/250 2026-03-17 16:40 by laoshidan
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +5 heming3743 2026-03-16 5/250 2026-03-17 14:03 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] 285»¯¹¤Ñ§Ë¶Çóµ÷¼Á£¨081700£© +9 ²ñ¿¤Ã¨_ 2026-03-12 9/450 2026-03-17 10:18 by Sammy2
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
[¿¼ÑÐ] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[¿¼ÑÐ] »úеר˶µ÷¼Á +3 ±¿±¿ÍÃ×Ó 2026-03-12 3/150 2026-03-15 20:02 by Àõ×ÓÖà?
[¿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] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-12 5/250 2026-03-13 15:56 by °ô°ôÇòÊÖ
[ÂÛÎÄͶ¸å] Ͷ¸åÎÊÌâ 5+4 Ðǹâ²ÓÀÃxt 2026-03-12 6/300 2026-03-13 14:17 by god_tian
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û