²é¿´: 1134  |  »Ø¸´: 3

zhengpc3505

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ÓÃDFT/6-31G*µÃµ½µÄ¹ý¶É̬ΪɶÔÚDFT/6-311G*ϾͲ»¶ÔÁËÄØ£¿

Çó½â£º
ÓÃDFT/6-31G*µÃµ½µÄ¹ý¶É̬£¬FreqÓÐΨһÐ鯵£¬IRCÑéÖ¤ÊÇÏëÒªµÄpathway£¬µ«ÊÇΪɶÔÚDFT/6-311G*ÏÂÐ鯵±äСÁË20¸ö²¨Êý£¬²¢ÇÒIRCÒ²ÓÃcalcallÒ²Ëã²»¹ýÈ¥ÁËÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ggdh

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

zhengpc3505(½ð±Ò+1): 2011-04-25 08:58:33
DFT/6-311G*ÏÂÖØÐÂÓÅ»¯ÁË ¹ý¶É̬Âð
2Â¥2011-04-24 23:32:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhengpc3505

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by ggdh at 2011-04-24 23:32:31:
DFT/6-311G*ÏÂÖØÐÂÓÅ»¯ÁË ¹ý¶É̬Âð

ÖØÐÂÓÅ»¯ÁË£¬»¹¼ÓÁËcalcallÀ´ÓÅ»¯µÄ
3Â¥2011-04-25 00:09:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wsyfenglang

Í­³æ (ÕýʽдÊÖ)

Â¥Ö÷£¬ÎÒÏÖÔÚ¸Õѧ¸ß˹û¶à¾Ã£¬ÄÜ·ñÖ¸µ¼ÏÂÈçºÎ¼ÆËã¹ý¶É̬°¡
4Â¥2011-05-05 15:36:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhengpc3505 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸º£´ó£¬0703»¯Ñ§Ñ§Ë¶304·Ö£¬Óдó´´ÏîÄ¿£¬Ëļ¶Òѹý +5 ÐÒÔËÁ¨Á¨ 2026-03-22 9/450 2026-03-22 18:34 by ÐÒÔËÁ¨Á¨
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +5 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 5/250 2026-03-22 16:42 by tcx007
[¿¼ÑÐ] ѰÕÒµ÷¼Á +4 ¾óǿâ? 2026-03-21 4/200 2026-03-22 16:14 by ľÍÐζ¶
[¿¼ÑÐ] 319Çóµ÷¼Á +4 СÁ¦Æøçæçæ 2026-03-20 4/200 2026-03-22 15:53 by ColorlessPI
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +5 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 9/450 2026-03-21 23:32 by zhujy1982
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»Í¨´óѧ²ÄÁϹ¤³Ìרҵ 282·ÖÇóµ÷¼Á +10 ·ãÇÅZL 2026-03-18 12/600 2026-03-21 22:02 by peike
[¿¼ÑÐ] 0805²ÄÁÏ320Çóµ÷¼Á +3 ÉÎïÓï 2026-03-20 3/150 2026-03-21 15:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 265Çóµ÷¼Á +3 Jack?k?y 2026-03-17 3/150 2026-03-21 03:17 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á +5 ÊØºòϦÑôCF 2026-03-18 5/250 2026-03-21 01:06 by JourneyLucky
[¿¼ÑÐ] 296Çóµ÷¼Á +6 www_q 2026-03-18 10/500 2026-03-20 23:56 by JourneyLucky
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ^O^Ø¿ 2026-03-19 7/350 2026-03-20 21:43 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] 298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á +9 ÊÖ»úÓû§ 2026-03-17 9/450 2026-03-20 14:24 by ÎÞи¿É»÷111
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©´óѧ£¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬µ÷¼Á +4 Jy? 2026-03-16 4/200 2026-03-17 11:02 by gaoqiong
[¿¼ÑÐ] ÖпÆÔº²ÄÁÏ273Çóµ÷¼Á +4 yzydy 2026-03-15 4/200 2026-03-16 15:59 by Gaodh_82
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û