±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1585  |  »Ø¸´: 17

xzh410512206

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
9Â¥: Originally posted by 1031100146 at 2015-10-18 11:40:53
1¡¢    # opt b3lyp/6-31+g scrf=(cpcm,solvent=methanol)
2¡¢   yes...

лл¡£
¿ÉÊÇ£¬Êµ¼Ê²âÊÔµÄʱºò·Ö×Óż¼«¾ØÓ¦¸Ã¸úÈܼÁÎ޹صİɣ¬ÄúΪʲô»¹¼ÓÁ˾ßÌåÈܼÁÄØ £¿
11Â¥2015-10-19 11:32:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1031100146

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
11Â¥: Originally posted by xzh410512206 at 2015-10-19 11:32:19
лл¡£
¿ÉÊÇ£¬Êµ¼Ê²âÊÔµÄʱºò·Ö×Óż¼«¾ØÓ¦¸Ã¸úÈܼÁÎ޹صİɣ¬ÄúΪʲô»¹¼ÓÁ˾ßÌåÈܼÁÄØ £¿...

ÓÉÄãµÄÏë·¨¶ø¶¨
°¢ÃÖÍÓ·ð
12Â¥2015-10-19 12:27:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzh410512206

Òø³æ (СÓÐÃûÆø)

ÄÚÈÝÒÑɾ³ý
13Â¥2015-10-22 09:45:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1031100146

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
13Â¥: Originally posted by xzh410512206 at 2015-10-22 09:45:15
ÇëÎÊ£ºÎÒ¼ÓÁËÃÖÉ¢  ÓÃaug-cc-pVTZ£¬ËãÁËÁ½Ìì½á¹ûÊÇÕâÑù£¬ÊDz»ÊÕÁ²Âð£¿
4¸ö½á¹¹¶¼ÊÇÕâÑù



Rotational constants (GHZ):      0.1896081      0.0679866      0.0659384
Leave Link  202 at Mon Oct 19 17 ...

ÒòΪ»ù×éÌ«´ó£¬ºÄʱ³¤£¬
Äã¿ÉÒÔ¿¼ÂÇÎÒÓÃB3LYP/6-31+(G)»ù×é
°¢ÃÖÍÓ·ð
14Â¥2015-10-22 12:04:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzh410512206

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
14Â¥: Originally posted by 1031100146 at 2015-10-22 12:04:59
ÒòΪ»ù×éÌ«´ó£¬ºÄʱ³¤£¬
Äã¿ÉÒÔ¿¼ÂÇÎÒÓÃB3LYP/6-31+(G)»ù×é...

¶÷  ÓÃB3LYP/6-31+G£¨d£¬p£©µÄÒ²ÓÐÔÚ³¢ÊÔ£¬Äܹ»Õý³£ËãÍê¡£
Èç¹ûÎÒÏÈÓÃcc-pVTZËãÍ꣬ÔÙÓÃguess=read,Ó¦¸ÃÄÜÊÕÁ²°É


µ«ÊÇÓÃguess=read£¬geom=check£¬²»Ì«»á¸ñʽ    ÄúÖªµÀÔõôÓõÄÂð£¿
15Â¥2015-10-22 15:42:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzh410512206

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by WanderingHeart at 2015-10-17 08:24:12
ÄãÒªËãµÄÊÇ»ù̬µÄµçż¼«¾Ø£¿ËãµÄ²»×¼È·¿ÉÄÜÊÇÒòΪÄãµÄ»ù̬ûÓÐÊÕÁ²°É...

Çë½Ì£ºÎÒÏëËã»ù̬µ½¼¤·¢Ì¬µÄԾǨż¼«¾à£¬¹Ø¼ü´ÊÒ»ÐиÃÔõôд£¿¼¤·¢Ì¬ÐèÒªÓÅ»¯Âð£¿
16Â¥2015-10-31 10:41:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ZJboy

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
9Â¥: Originally posted by 1031100146 at 2015-10-18 11:40:53
1¡¢    # opt b3lyp/6-31+g scrf=(cpcm,solvent=methanol)
2¡¢   yes...

ÔÚ²»¼Ó¼«»¯µÄǰÌáϼÓÃÖÉ¢ÊDz»Ã÷Öǵġ£
17Â¥2015-10-31 19:48:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1031100146

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
17Â¥: Originally posted by ZJboy at 2015-10-31 19:48:53
ÔÚ²»¼Ó¼«»¯µÄǰÌáϼÓÃÖÉ¢ÊDz»Ã÷Öǵġ£...

ËùÒÔÒ»Æð¼Ó°É
°¢ÃÖÍÓ·ð
18Â¥2015-10-31 20:59:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xzh410512206 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ²ÄÁÏcailiao 2026-03-21 6/300 2026-03-28 13:14 by ÌÆãå¶ù
[¿¼ÑÐ] Çóµ÷¼Á +6 «lty 2026-03-25 7/350 2026-03-28 13:13 by ÌÆãå¶ù
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-03-28 3/150 2026-03-28 12:04 by Íõ±£½Ü33
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ²ÄÁÏÓ뻯¹¤·½Ïò336·Ö +8 ³½ãå5211314 2026-03-26 8/400 2026-03-28 11:25 by xuxiang
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿085601²ÄÁϹ¤³Ìר˶ | ×Ü·Ö272 | +6 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 6/300 2026-03-28 11:02 by gjlllb
[¿¼ÑÐ] 085602 307·Ö Çóµ÷¼Á +7 ²»ÖªµÀ½Ðʲô£¡ 2026-03-26 7/350 2026-03-28 09:57 by ÉñÂí¶¼²»¶®
[¿¼ÑÐ] 322Çóµ÷¼Á +6 ËÎÃ÷ÐÀ 2026-03-27 6/300 2026-03-28 07:08 by wangy0907
[¿¼ÑÐ] 330Ò»Ö¾Ô¸Öйúº£Ñó´óѧ »¯Ñ§¹¤³Ì 085602 ÓжÁ²©ÒâÔ¸ Çóµ÷¼Á +3 wywy.. 2026-03-27 4/200 2026-03-28 03:32 by fmesaito
[¿¼ÑÐ] °²»Õ´óѧר˶ÉúÎïÓëҽҩרҵ(086000)324·Ö£¬Ó¢ÓïÒѹýËÄÁù¼¶£¬Áù¼¶521£¬Çóµ÷¼Á +4 ÃÀζ¿ÉÀÖ¼¦³á 2026-03-26 4/200 2026-03-27 15:27 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ²ÄÁÏÓ뻯¹¤ 264·Ö¸÷¿Æ¹ýAÇø¹ú¼ÒÏß +10 ¹þ¹þ157349 2026-03-21 10/500 2026-03-27 13:06 by zzll406
[¿¼ÑÐ] µ÷¼ÁÍÆ¼ö +5 Ç徯714 2026-03-26 6/300 2026-03-27 11:12 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-27 07:58 by chemisry
[¿¼ÑÐ] 317Çóµ÷¼Á +7 µ°»ÆÏÌÈâôÕ 2026-03-26 7/350 2026-03-27 02:29 by fmesaito
[¿¼ÑÐ] 325Çóµ÷¼Á +3 Aoyijiang 2026-03-23 3/150 2026-03-26 20:46 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬Ò»Ö¾Ô¸ºþÄÏ´óѧ£¬³õÊԳɼ¨338 +4 YYYYYNNNNN 2026-03-26 4/200 2026-03-26 19:00 by macy2011
[¿¼ÑÐ] ×ÊÔ´Óë»·¾³ µ÷¼ÁÉêÇë(333·Ö) +9 holy J 2026-03-21 9/450 2026-03-26 15:47 by 161765490
[¿¼ÑÐ] 263Çóµ÷¼Á +6 yqdszhdap£­ 2026-03-22 10/500 2026-03-26 13:11 by ¹«èªåÐÒ£
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] ¹¤¿Æ0856Çóµ÷¼Á +5 ãåÎö͡͡ 2026-03-21 5/250 2026-03-23 17:56 by º£ÉªÞ±-
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û