Znn3bq.jpeg
²é¿´: 652  |  »Ø¸´: 11
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

sxllgaoli898

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿IPCMÎÊÌâ

ÓÃIPCM·½·¨¼ÆËãÈܼÁ»¯Ð§Ó¦£¬Ó¦¸ÃÔõÑùдÊäÈëÎļþ£¿
ÎÒ°´ÒÔÏ·½Ê½ÊäÈë½øÈ¥²»ÄÜËã°¡
#p opt freq rb3lyp/6-31+g(d) SCRF=IPCM
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

erylingjet

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл
ÊÖ²áÉÏÓ¦¸ÃºÜÇå³þ°É?ºÇºÇ
2Â¥2008-12-13 11:07:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yyx19840628

ľ³æ (ÖøÃûдÊÖ)

Ó¥µÄÑÛ¾¦£¬ÀǵĶú¶ä£¬±ªµÄËÙ ...

ÓÐʱºòÊÖ²áÉÏдµÄ²¢²»Çå³þ°¡£¡ÄܻشðµÄ¾Í¸æËßһϰɣ¡
ÈËÉúµÄ×î´óÒź¶Äª¹ýÓÚ´íÎ󵨼á³ÖÁ˲»¸Ã¼á³ÖµÄ£¬ÇáÒ×µØ·ÅÆúÁ˲»¸Ã·ÅÆúµÄ¡­¡­
3Â¥2008-12-13 19:49:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sxllgaoli898

½ð³æ (СÓÐÃûÆø)

ÔÚÊÖ²áÉÏûÕÒµ½¾ßÌåµÄÊäÈë¸ñʽ£¬×Ô¼ºÊÔÁ˺ü¸´Î£¬×ÜÊDz»ÄܼÆË㣬¸÷λ°ï°ïæÁË
4Â¥2008-12-13 20:07:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dolphin618

½ð³æ (ÕýʽдÊÖ)

IPCMÊǸöʲôģÐÍ£¬Â¥Ö÷ÓõÄÊÇGaussian98»¹ÊÇ03£¬ÎÒû¼û¹ýÕâ¸ö°¡
ÉúÃü±¾¾ÍÊDz»¿ÉÃû˵µÄÔµ·¨£¬¿ÉÓÖÓÐË­Ô¸×öÆÐÌáÏÂ΢ЦÄéÆðµÄÁ«»¨£¿
5Â¥2008-12-14 14:58:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sxllgaoli898

½ð³æ (СÓÐÃûÆø)

Gaussian03°¡£¬IPCMÊÇËÄÖÖÈܼÁ»¯Ä£ÐÍÖÐÆäÖеÄÒ»ÖÖ°¡£¬
6Â¥2008-12-14 15:20:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

niliu

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
lei0736(½ð±Ò+3,VIP+0):лл
REQUIRED INPUT: IPCM AND SCI-PCM MODELS
For the IPCM and SCI-PCM models, the input consists of a line specifying the dielectric constant of the solvent and an optional isodensity value (the default for the latter is 0.0004).
7Â¥2008-12-15 07:44:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sxllgaoli898

½ð³æ (СÓÐÃûÆø)

ÎҰѽéµç³£ÊýÊä½øÈ¥ÁË£¬¿ÉÊÇÒ²²»¶Ô°¡£¬Â¥Éϵģ¬¿É²»¿ÉÒÔ¾Ù¸öÀý×ÓÄØ£¿
8Â¥2008-12-15 08:29:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yyx19840628

ľ³æ (ÖøÃûдÊÖ)

9Â¥2008-12-15 09:07:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

S07111072

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
lei0736(½ð±Ò+2,VIP+0):лл
ÊÔÊÔÕâ¸ö
#p b3lyp/aug-cc-pVDZ   scf=tight   Test         
   int=finegrid SCRF=(IPCM,Read,Solvent=Water)  
µ±È»ÈܼÁ¿ÉÒÔÑ¡Ôñ
10Â¥2008-12-15 09:41:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ sxllgaoli898 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Ê¦·¶ÉúÎïѧ326·Ö£¬Çóµ÷¼Á +4 Áõīī 2026-04-09 4/200 2026-04-10 02:53 by mch6301012
[¿¼ÑÐ] ¿¼Ñе÷¼Á +18 ˶ÐǸ° 2026-04-09 19/950 2026-04-10 02:08 by belle15
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 316Çóµ÷¼Á +3 Ïë¶ÁÑо¿Éú( ?¡ß 2026-04-07 3/150 2026-04-09 17:31 by wp06
[¿¼ÑÐ] ¹¤¿Æ273µ÷¼Á +4 X1999 2026-04-09 5/250 2026-04-09 16:05 by wp06
[¿¼ÑÐ] 085501»úеӢ¶þ77×Ü·Ö294Çóµ÷¼Á£¬½ÓÊÜ¿çרҵѧϰ +6 ÊØ·¨¹«ÃñØÁ¼Í 2026-04-08 6/300 2026-04-09 15:55 by wp06
[¿¼ÑÐ] 368»¯Ñ§Çóµ÷¼Á +13 wwwwabcde 2026-04-07 14/700 2026-04-09 14:47 by heaven_jay
[¿¼ÑÐ] ÉúÎïѧѧ˶£¬³õÊÔ351·Ö£¬Çóµ÷¼Á +4 ¡­¡«¡¢Íõ¡­¡« 2026-04-08 5/250 2026-04-08 21:49 by limeifeng
[¿¼ÑÐ] 307Çóµ÷¼Á +14 ³¬¼¶ÒÁ°º´óÍõ 2026-04-06 14/700 2026-04-08 07:03 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ũѧ£¬Çóµ÷¼Á£¬314·Ö +4 ·Ã¿Í¼Ç¼¿É°® 2026-04-04 4/200 2026-04-07 21:07 by µÈ°¶
[¿¼ÑÐ] 22408 һ־Ը˫һÁ÷È˹¤ÖÇÄÜ300·Ö ËÄÁù¼¶£¬Êý¾Ý·ÖÎö¹ú½± +4 zzfeng123 2026-04-06 6/300 2026-04-07 21:02 by zzfeng123
[¿¼ÑÐ] ÉúÎïµ÷¼Á +5 ³È×Ó³È×Ó³È×Ó°¡ 2026-04-05 9/450 2026-04-07 15:31 by Éϰ¶¿ì¿ì
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á Ò»Ö¾Ô¸°²»Õ´óѧ085601 +12 zyxÉϰ¶£¡ 2026-04-04 12/600 2026-04-07 02:09 by BruceLiu320
[¿¼ÑÐ] »ªÄÏÀí¹¤0703»¯Ñ§£¬×Ü·Ö336Çóµ÷¼Á +10 ÊÖ»úÓû§ 2026-04-03 11/550 2026-04-06 22:20 by michael2011
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ²ÄÁϹ¤³Ì£¬³õÊÔ344Çóר˶µ÷¼Á +6 15933906766 2026-04-05 6/300 2026-04-06 13:21 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 12/600 2026-04-06 10:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ËÄ´¨ÍõÌÎ 2026-04-04 5/250 2026-04-04 22:18 by à£à£à£0119
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +8 ¹ùÑôÑôÑô³É 2026-04-03 8/400 2026-04-04 10:29 by Rednal.
[¿¼ÑÐ] Çóµ÷¼Á +3 usbdndj 2026-04-03 3/150 2026-04-03 14:10 by dxiaoxin
[¿¼ÑÐ] 313Çóµ÷¼Á +3 ¡«Î¢Î¢Á¹¡« 2026-04-03 3/150 2026-04-03 11:25 by à£à£à£0119
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û