²é¿´: 1021  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zhengpc3505

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ÇóB3LYP/6-311+G(D,P)µÄÁãµãÄÜУÕýÒò×Ó

ÇóB3LYP/6-311+G(D,P)µÄÁãµãÄÜУÕýÒò×Ó
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zhengpc3505

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by zhficcas at 2011-08-12 12:31:22:
ƵÂÊ·ÖÎö¼´¿ÉµÃµ½ZPE

ÒªµÄÊÇZPEµÄÐÞÕýÒò×Ó
4Â¥2011-08-12 14:50:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

zhficcas

Òø³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ƵÂÊ·ÖÎö¼´¿ÉµÃµ½ZPE
2Â¥2011-08-12 12:31:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ybyygu

Ìú¸Ëľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
gmy1990(½ð±Ò+2): 2011-08-12 13:30:24
zhengpc3505(½ð±Ò+2): 2011-08-12 15:38:00
0.9877, ÎÒÒ»°ãÒýÕâÆªÎÄÏ×:
(1) Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937-2941.
3Â¥2011-08-12 13:22:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +3 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 3/150 2026-03-20 09:34 by ÿÌìÖ»°ÚһС»á
[¿¼ÑÐ] ²ÄÁÏѧ˶297ÒѹýËÄÁù¼¶Çóµ÷¼ÁÍÆ¼ö +4 adaie 2026-03-19 4/200 2026-03-20 09:31 by yuncha
[¿¼ÑÐ] 279·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +7 chaojifeixia 2026-03-19 7/350 2026-03-20 09:00 by sunny300
[¿¼ÑÐ] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +8 īīĮ 2026-03-18 8/400 2026-03-20 08:59 by lbsjt
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +20 rare12345 2026-03-18 20/1000 2026-03-20 08:42 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +7 Ϊѧ666 2026-03-16 7/350 2026-03-19 14:48 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 287Çóµ÷¼Á +3 ³¿»èÏßÓëÐǺ£ 2026-03-19 4/200 2026-03-19 12:32 by peike
[¿¼ÑÐ] 354Çóµ÷¼Á +4 Tyoumou 2026-03-18 7/350 2026-03-18 21:45 by Tyoumou
[¿¼ÑÐ] 0854¿É¿çµ÷¼Á£¬Ò»×÷Ò»ÏîºËÐÄÂÛÎÄÎåÏîרÀû£¬Ê¡¡¢¹ú¼¶Ö¤Êé40+ÊýÒ»Ó¢Ò»287 +8 СÀî0854 2026-03-16 8/400 2026-03-18 14:35 by ²«»÷518
[¿¼ÑÐ] 297Çóµ÷¼Á +8 Ï·¾«µ¤µ¤µ¤ 2026-03-17 8/400 2026-03-18 14:30 by laoshidan
[¿¼ÑÐ] 278Çóµ÷¼Á +5 ÑÌ»ðÏÈÓÚ´º 2026-03-17 5/250 2026-03-18 08:43 by ÐÇ¿ÕÐÇÔÂ
[˶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] ÓÐûÓеÀÌú/ÍÁľµÄÏëµ÷¼ÁÄÏÁÖ£¬¸ø×Ô¼ºÕÐʦµÜÖС« +3 TqlXswl 2026-03-16 7/350 2026-03-17 15:23 by TqlXswl
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +5 heming3743 2026-03-16 5/250 2026-03-17 14:03 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ì315·ÖÇóµ÷¼Á +3 yang_0104 2026-03-15 3/150 2026-03-15 10:58 by peike
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û