²é¿´: 3105  |  »Ø¸´: 15

muxiachuixue

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] ×ÏÍâ¹âÆ×¼ÆËãÓÃʲô·½·¨ºÍ»ù×é±È½Ï׼ȷ£¿

СµÜ×î½üÓÃg09¼ÆËã»ÆÍªÀ໯ºÏÎïµÄ×ÏÍâ¹âÆ×£¬ÏÈÓÃb3lyp/6-311++g(d,p)ÓÅ»¯ºÍƵÂʼÆË㣬ÔÙÓÃ
# td=(singlets,nstates=20) b3lyp/6-311++g(d,p)
scrf=(iefpcm,solvent=methanol) geom=connectivity
×ö¼¤·¢Ì¬µÄ¼ÆË㣬µ«Êǽá¹ûµÃµ½µÄÁ½¸ö×î´óÎüÊÕ²¨³¤ºÍʵÑéÖµÓнϴó³öÈ룬Ïà²îÓм¸Ê®nm¡£
ÇëÎʶÔÓÚ×ÏÍâ¹âÆ×µÄ¼ÆË㣬ÓÃʲô»ù×éºÍ·½·¨±È½Ï¾«È·£¿×îºÃÄÜʹÎó²îÔÚ¡À1nmµÄ
ÒÔϸ½ÉÏËù¼ÆË㻯ºÏÎïµÄ½á¹¹Ê½£¬Ð»Ð»´ó¼Ò
»Ø¸´´ËÂ¥
ÒÔÎÞ·¨ÎªÓз¨£¬ÒÔÎÞÏÞΪÓÐÏÞ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nyzhaoyin

гæ (ÕýʽдÊÖ)

¿´ÎÄÏ×
2Â¥2012-02-06 15:50:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ûÓп¼ÂÇÈܼÁ»¯Ð§Ó¦£¿
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2012-02-06 22:50:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhficcas

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
muxiachuixue(½ð±Ò+3): ¡ï¡ï¡ïºÜÓаïÖú 2012-02-08 08:56:34
"×îºÃÄÜʹÎó²îÔÚ¡À1nmµÄ"? Äã×öÊÔÑéÿ´ÎµÄÊÔÑéÊýÖµ¶¼ÄÜ¿ØÖÆÔÚ1nm·¶Î§? À÷º¦!
Îó²îÔÚ1nmµÄ¼ÆËã....???
4Â¥2012-02-07 08:55:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

linzhongaiguo

Í­³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990(½ð±Ò+2): 2012-02-07 20:05:02
muxiachuixue(½ð±Ò+3): ¡ï¡ï¡ïºÜÓаïÖú 2012-02-08 08:56:21
¡°½á¹ûµÃµ½µÄÁ½¸ö×î´óÎüÊÕ²¨³¤ºÍʵÑéÖµÓнϴó³öÈ룬Ïà²îÓм¸Ê®nm¡£¡± ÄúµÄÄ£Äâ½á¹ûÒѾ­ºÜºÃÁË¡£
DFT
5Â¥2012-02-07 09:13:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

li198210

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
muxiachuixue(½ð±Ò+3): ¡ï¡ï¡ïºÜÓаïÖú 2012-02-08 08:56:04
Èç¹ûÌ«½Ó½üʵÑéÖµ£¬¾ÍÌ«²»ÕæÊµÁË£¡½¨Òé¿É¿¼ÂÇÏÂÕñ¶¯·Ö±æµç×Ó¹âÆ×¼ÆË㣬¹À¼Æ»á¸ø³ö²»Ò»ÑùµÄ½á¹û£¬Ò²Äܸø³ö¸üºÏÀíµÄ½âÊÍ¡£
6Â¥2012-02-07 21:53:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ustc

½ð³æ (ÖøÃûдÊÖ)

¹Ø×¢Ò»Ï£¡£¡
7Â¥2012-02-07 22:38:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

muxiachuixue

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Â¥: Originally posted by zhficcas at 2012-02-07 08:55:19:
"×îºÃÄÜʹÎó²îÔÚ¡À1nmµÄ"? Äã×öÊÔÑéÿ´ÎµÄÊÔÑéÊýÖµ¶¼ÄÜ¿ØÖÆÔÚ1nm·¶Î§? À÷º¦!
Îó²îÔÚ1nmµÄ¼ÆËã....???

лл£¬ÎÒ²»Ì«Çå³þ¼ÆËãµÄ¾«¶ÈÄÜ´ïµ½¶àÉÙ£¬¿´À´Í¨¹ý¼ÆËãÀ´Ô¤²â×ÏÍâ×î´óÎüÊÕ²¨³¤²»ÊǺܿ¿Æ×ÁË
ÒÔÎÞ·¨ÎªÓз¨£¬ÒÔÎÞÏÞΪÓÐÏÞ
8Â¥2012-02-08 08:54:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

muxiachuixue

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Â¥: Originally posted by beefly at 2012-02-06 22:50:39:
ûÓп¼ÂÇÈܼÁ»¯Ð§Ó¦£¿

ÒÔ¼×´¼×÷ΪÈܼÁ¼ÆËãµÄ
ÒÔÎÞ·¨ÎªÓз¨£¬ÒÔÎÞÏÞΪÓÐÏÞ
9Â¥2012-02-08 08:54:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Óãåú

½ð³æ (ÖøÃûдÊÖ)

ÍÚ¿Ó²»Ìî

¡ï ¡ï ¡ï
gmy1990(½ð±Ò+3): 2012-02-08 13:21:23
ÒýÓûØÌû:
8Â¥: Originally posted by muxiachuixue at 2012-02-08 08:54:22:
лл£¬ÎÒ²»Ì«Çå³þ¼ÆËãµÄ¾«¶ÈÄÜ´ïµ½¶àÉÙ£¬¿´À´Í¨¹ý¼ÆËãÀ´Ô¤²â×ÏÍâ×î´óÎüÊÕ²¨³¤²»ÊǺܿ¿Æ×ÁË

¶ÔÓÚ´ó»·¹²éîÌåϵ£¬B3LYPÇãÏòÓڸ߹À¼¤·¢ÄÜ¡£
J Phys Chem A, 2011, 115, 13811
J Phys Chem A, 2010, 114, 13411
ѡȡºÏÊʵķ½·¨ºÍ»ù×éÀ´¼ÆË㣬²â×ÏÍâ×î´óÎüÊÕ²¨³¤»¹ÊǺܿ¿Æ×µÄ

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

¼ºËù²»Óû£¬ÎðÊ©ÓÚÈË£»¼ºËùÓûÕߣ¬ÒàÎðÊ©ÈË¡£ÎÞÂÛÇî´ï£¬µ«Êر¾·Ö£»°Ë·ç²»¶¯£¬¶ÀÉÆ×ÔÉí¡£
10Â¥2012-02-08 09:25:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ muxiachuixue µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[¿¼ÑÐ] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +6 īīĮ 2026-03-18 6/300 2026-03-20 00:02 by 23Postgrad
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] 081700»¯¹¤Ñ§Ë¶µ÷¼Á +3 ¡¾1¡¿ 2026-03-16 3/150 2026-03-19 23:40 by edmund7
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +6 sllhht 2026-03-19 7/350 2026-03-19 19:50 by ÖÆ¶ÈµÄ
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +6 .6lL 2026-03-18 6/300 2026-03-19 15:41 by haoshis
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ð÷ÐÒÓë×Ó 2026-03-17 6/300 2026-03-19 13:27 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì´ó²ÄÁÏÓ뻯¹¤£¨085600£©×Ü·Ö338 +5 ²Ì´óÃÀÅ® 2026-03-13 5/250 2026-03-19 10:44 by ÊÇСÁõѽ¡«
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +10 Liwangman 2026-03-15 10/500 2026-03-19 10:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0703»¯Ñ§ 305Çóµ÷¼Á +4 FY_yy 2026-03-14 4/200 2026-03-19 05:54 by anny19840123
[¿¼ÑÐ] 304Çóµ÷¼Á +6 ˾¿Õ. 2026-03-18 6/300 2026-03-18 23:03 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Ò»Ö¾Ô¸¾©Çø211 2026-03-18 5/250 2026-03-18 17:03 by zhaoqian0518
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +6 zbzihdhd 2026-03-15 7/350 2026-03-18 09:53 by zhukairuo
[˶²©¼ÒÔ°] ºþ±±¹¤Òµ´óѧ ÉúÃü¿ÆÑ§Ó뽡¿µÑ§Ôº-¿ÎÌâ×éÕÐÊÕ2026¼¶Ê³Æ·/ÉúÎï·½Ïò˶ʿ +3 1ϲ´º8 2026-03-17 5/250 2026-03-17 17:18 by ber´¨cool×Ó
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] Öпƴó²ÄÁÏÓ뻯¹¤319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-14 3/150 2026-03-14 20:10 by ms629
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û