Znn3bq.jpeg
²é¿´: 1698  |  »Ø¸´: 5

ºúÈË7081

½ð³æ (ÖøÃûдÊÖ)

[ÇóÖú] GaussianÀï6-31G»ù×éËã½ðÊôÅäºÏÎïµÄÒÉÎÊ ÒÑÓÐ2È˲ÎÓë

¸÷λºÃ¡£

        ÏÖÕý´òËãÓÃGaussianÓÅ»¯¼¸¸ö·Ö±ðº¬Ni¡¢Cu£¬ZnµÄÅäºÏÎïµÄ¹¹Ï󣬲¢¶ÔÆäÄÜÁ¿½øÐмÆËã¡£

        ÓÉÓÚ×éÄÚÑо¿·½Ïò²»ÊǼÆË㻯ѧ£¬Òò´ËÖ»ÓÐÔËÐÐÔÚWindowsÉϵÄGaussian 09£¬Ã»ÓÐLinuxƽ̨¡£ÔËËã·ÖÅäG09WÄÜʶ±ðµ½µÄ×î´óËĺˣ¬1024MBÄÚ´æµÄ×ÊÔ´¡£Ö®Ç°Óùý¶Ô·Ç½ðÊôÔ­×Ó²ÉÓÃ6-31G(d)»ù×飬¶Ô½ðÊôÔ­×Ó²ÉÓÃSDD»ù×éµÄ·½·¨½øÐÐÓÅ»¯£¬µ«ÔËÐÐ24hºó»á±¨´í£¬Ó¦¸ÃÊÇ×ÊÔ´²»×ãµÄÒòËØ¡£ÏÖ´òËãÈ«²¿Ô­×Ó²ÉÓÃ6-31GµÄ»ù×é½øÐмÆËã¡£²éÁ˸ß˹ÊֲᣬµÃÖª6-31G¿É¸²¸Çµ½KrÔªËØ¡£

        ÇëÎʶÔÕâЩÅäºÏÎïµÄ¼ÆË㣬ÓÃ6-31G(d)ºÃ»¹ÊÇ6-31G(d')ºÃ£¿

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

suncener

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ºúÈË7081: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú, лл»Ø¸´ 2020-05-15 13:48:28
1.»»³É64λ°æ±¾µÄ¸ß˹£¬ÏÐÓÚ Ä³±¦¶¼ÓУ¬ÕâÑù¿ÉÒÔÍ»ÆÆÄÚ´æÏÐÖã¬¼Ó¿ì¼ÆËã
2.¼ÆËãʱºò±£Ö¤Ä¿Â¼ÎļþËùÔÚÓ²ÅÌÓÐ×ã¹»¿Õ¼ä£¬300Ô­×ÓÁô300g¿Õ¼ä

·¢×ÔСľ³æIOS¿Í»§¶Ë
2Â¥2020-05-13 16:04:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suncener

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by suncener at 2020-05-13 16:04:10
1.»»³É64λ°æ±¾µÄ¸ß˹£¬ÏÐÓÚ Ä³±¦¶¼ÓУ¬ÕâÑù¿ÉÒÔÍ»ÆÆÄÚ´æÏÐÖã¬¼Ó¿ì¼ÆËã
2.¼ÆËãʱºò±£Ö¤Ä¿Â¼ÎļþËùÔÚÓ²ÅÌÓÐ×ã¹»¿Õ¼ä£¬300Ô­×ÓÁô300g¿Õ¼ä

Á½¸ö»ú×é²î²»Ì«¶à£¬ÎÒ¾õµÃ²»ÊÇ»ú×éÎÊÌâ

·¢×ÔСľ³æIOS¿Í»§¶Ë
3Â¥2020-05-13 16:04:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ºúÈË7081

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by suncener at 2020-05-13 16:04:42
Á½¸ö»ú×é²î²»Ì«¶à£¬ÎÒ¾õµÃ²»ÊÇ»ú×éÎÊÌâ
...

Äú¾õµÃÕâÁ½¸ö»ù×éËãNi2+¡¢Cu2+£¬Zn2+µÄÅäºÏÎïºÏÊÊÂð£¿
4Â¥2020-05-13 23:52:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jujiao201060

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÄãÓиß˹Èí¼þÂð03»ò09°æµÄ¶¼¿ÉÒÔ£¡Ð»Ð»Â¥Ö÷
5Â¥2020-05-16 22:05:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¹Â¶À¿ÆÑÐÕß

гæ (³õÈëÎÄ̳)


6Â¥2020-05-20 16:35:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ºúÈË7081 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 344 ²ÄÁÏרҵ Çóµ÷¼Á211 ÎÞµØÓòÒªÇó +5 hualkop 2026-04-11 5/250 2026-04-11 23:13 by 852137818
[¿¼ÑÐ] 267Çóµ÷¼Á +8 ÔÙæҲҪ³Ô·¹°¡ 2026-04-09 8/400 2026-04-11 21:42 by cfdbai
[¿¼ÑÐ] 301Çóµ÷¼Á +6 XYPLR 2026-04-05 9/450 2026-04-11 20:37 by Delta2012
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] 284Çóµ÷¼Á +11 archer.. 2026-04-09 12/600 2026-04-11 20:23 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ¿ØÖƹ¤³Ì085406Êý¶þÓ¢¶þ385£¬Çóµ÷¼Á +8 Ezra_Zhang 2026-04-09 8/400 2026-04-11 09:15 by Öí»á·É
[¿¼ÑÐ] 309Çóµ÷¼Á +14 wdhw 2026-04-10 15/750 2026-04-10 21:06 by zhouxiaoyu
[¿¼ÑÐ] 273Çóµ÷¼Á +51 ÂóС¶£µ± 2026-04-06 58/2900 2026-04-10 15:54 by jiajinhpu
[¿¼ÑÐ] 293µ÷¼Á +25 yj1221 2026-04-08 26/1300 2026-04-10 15:02 by ²ñС°×
[¿¼ÑÐ] ±¾¿ÆÎ÷¹¤´ó 0856 324Çóµ÷¼Á +10 wysyjs25 2026-04-09 11/550 2026-04-10 08:37 by 5268321
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +16 ·³ÕСç÷ 2026-04-05 16/800 2026-04-10 08:08 by kangsm
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +3 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-09 3/150 2026-04-09 21:29 by wutongshun
[¿¼ÑÐ] ²ÄÁÏר˶µ÷¼Á +16 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 17/850 2026-04-09 21:16 by wutongshun
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 337Çóµ÷¼Á +4 Gky09300550£¬ 2026-04-09 4/200 2026-04-09 17:18 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶ 285Çóµ÷¼Á +26 Wisjxn 2026-04-07 26/1300 2026-04-08 14:42 by screening
[¿¼ÑÐ] 281Çóµ÷¼Á +10 Ò¬×ÓÄ¢¹½ 2026-04-06 10/500 2026-04-08 11:43 by zzucheup
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] 305Çóµ÷¼Á +4 77Qi 2026-04-06 4/200 2026-04-07 20:06 by shanqishi
[¿¼ÑÐ] 277Çóµ÷¼Á ÊýÒ»104·Ö +9 Æ¿×ÓPZ 2026-04-05 14/700 2026-04-07 17:52 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û