24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1575  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

´÷ÊÀ½Ü

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÓÃOPTºÍFreqÓÅ»¯£¬Òª¼ÌÐøËãºË´ÅÔõÑùдÊäÈëÎļþ£¿ ÒÑÓÐ2È˲ÎÓë

ÎÒÓÃ׏ؼü×ÖOPTºÍFreqÓÅ»¯Ò»¸ö×ӵõ½Îȶ¨µÄ½á¹¹ºÍchkÎļþ£¬Òª¼ÌÐøËãºË´ÅÔõÑùдÊäÈëÎļþ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by ´÷ÊÀ½Ü at 2014-07-03 11:06:16
%chk=F:\chk\zhongjiantiopt.chk
# nmr=all rb3lyp/6-31g(d) geom=allcheck guess=read

zhongjiantiNMR

0 1


chkÎļþÊÇÓÅ»¯µÄÎļþ£¬ÕâÑùд¿ÉÒÔ°É£¿
»¹ÓÐҪȥµô·Ö×ÓÃèÊö£¬ÊÇÕâÑù°É£¿...

°Ñ·Ö×ÓÃèÊöºÍtitleÐÐÈ«²¿È¥µô
8Â¥2014-07-03 11:47:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2014-07-03 00:28:55
´÷ÊÀ½Ü: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2014-07-03 11:54:53
¸ß˹ÊֲᣬËÑË÷¹Ø¼ü×Ö ¡°NMR¡±
»òËÑË÷´ËÊé ¡°Exploring Chemistry with Electronic Structure Methods¡±  Example2.2
2Â¥2014-07-02 12:11:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÂåÉñ´ó±þ

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

È˲Å

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¼ÇµÃÊÇÃüÁîÐÐÈ¥µôÓÅ»¯£¬¼ÓÉÏNMR=GIAO
¶à³ö³É¹û£¡¶à³öÎÄÕ£¡
3Â¥2014-07-03 09:01:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

´÷ÊÀ½Ü

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by ǹÏÂÓλê at 2014-07-02 12:11:26
¸ß˹ÊֲᣬËÑË÷¹Ø¼ü×Ö ¡°NMR¡±
»òËÑË÷´ËÊé ¡°Exploring Chemistry with Electronic Structure Methods¡±  Example2.2

ÎÒµÄÒâ˼ÊÇÄܲ»ÄÜ´ÓÓÅ»¯ºóµÄlog out chkÎļþ¶ÁÈ¡³õʼ¹¹ÐÍ£¬ÒªÔõÑùдÊäÈëÎļþ

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
5Â¥2014-07-03 09:08:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+17 ľˮ˼¶¹ 2026-08-25 20/1000 2026-08-26 01:26 by chengyan1220
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +18 angus9576 2026-08-25 22/1100 2026-08-26 00:41 by merchancy
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ÓÐûÓдóÉñ°ïÎÒ¿´¿´»ù½ð´úÂë 28+4 1234567wang 2026-08-24 10/500 2026-08-25 19:15 by lfy8008
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +20 ÑòÑü°å 2026-08-21 23/1150 2026-08-25 16:34 by zsna
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +7 Ñ׻ƹóëÐ 2026-08-22 8/400 2026-08-25 08:48 by ZJTJZ
[»ù½ðÉêÇë] filecode£¬4¸öjtjcÁË +14 ziyangfang 2026-08-19 17/850 2026-08-24 18:37 by ¹þ¹þ¸ò£¿
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û