²é¿´: 2145  |  »Ø¸´: 3

Ô´Àö

Òø³æ (³õÈëÎÄ̳)

[ÇóÖú] Óøß˹09¼ÆË㲻ͬζÈϵÄÈÈÁ¦Ñ§Êý¾Ý

¸÷룬ÓÐË­Óøß˹09µ¥»ú¼ÆË㲻ͬζÈϵÄÈÈÁ¦Ñ§Êý¾Ý£¿ÎÒÓõÄÏÂÃæµÄ¹Ø¼ü´Ê
%chk=yierquanM06-dp.chk
%mem=10MB
#p m06/6-31G(d,p) Freq(ReadIso,ReadFC) Geom=Check

Title Card Required

0 1

400.0  1.0
12
1
12
1
16
16
½á¹û³öÀ´µÄ×ÜÊÇ298.15Kϵģ¬
ÓÃ
%chk=chk.chk

#B3LYP chkbasis freq(readfc) temperature=500.0 geom=allcheck guess=read
Õâ¸öÒ²²»ÐÐ »¹ÊÇ298.15KµÄ£¬Çë¸ßÊÖÖ¸µã
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yanrding

½ð³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2012-06-03 19:27:41
http://bbs.sciencenet.cn/home.php?mod=space&uid=482864&do=blog&id=504434

¿ÉÒԲο¼ÎÒµÄÒ»¸öÌû×Ó¡£
»ª±±µçÁ¦´óѧ£¨±±¾©£©ÊýÀíѧԺ£¬¼ÆË㻯ѧ£¬Äý¾Û̬ÎïÀí¡£»¶Ó­ºÏ×÷£¡ÕÐ˶ʿ/²©Ê¿Ñо¿Éú£¬ÕÐÀÏʦ¡£
2Â¥2012-06-03 14:53:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ô´Àö

Òø³æ (³õÈëÎÄ̳)

лл£¬ÒѾ­½â¾öÁË ºÇºÇ
3Â¥2012-06-04 22:17:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gangyecp

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by Ô´Àö at 2012-06-04 22:17:11
лл£¬ÒѾ­½â¾öÁË ºÇºÇ

ÇëÎÊ´óÉñÈçºÎ½â¾öµÄÄØ£¿ÎÒÏÖÔÚÓöµ½Í¬ÑùµÄÎÊÌ⣬Ïë¼ÆË㲻ͬζÈϵÄÈÈÁ¦Ñ§Êý¾Ý£¬Êä³öÎļþ×ÜÊdzö´í£¬»¹Çë´óÉñÖ¸µãÏ£¬Ð»Ð»£¡
4Â¥2018-01-26 21:50:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Ô´Àö µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á323²ÄÁÏÓ뻯¹¤ +3 1124361 2026-03-24 3/150 2026-03-24 20:24 by peike
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] ²ÄÁÏר˶331Çóµ÷¼Á +4 Ïʵ±Å£ 2026-03-24 4/200 2026-03-24 15:58 by JourneyLucky
[»ù½ðÉêÇë] Çë½ÌÏ´ó¼Ò 2026Äê¹ú¼Ò»ù½ðÉêÇëÊÇ˫äÉóÂ𣿠+3 lishucheng1 2026-03-22 5/250 2026-03-24 08:22 by gltch
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] 291Çóµ÷¼Á +8 hhhhxn.. 2026-03-23 8/400 2026-03-23 23:15 by peike
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬×Ü·Ö320Çóµ÷¼Á +5 À§À§À§À§À¤À¤ 2026-03-20 6/300 2026-03-22 17:41 by hxsm
[¿¼ÑÐ] ѰÕÒµ÷¼Á +4 ¾óǿâ? 2026-03-21 4/200 2026-03-22 16:14 by ľÍÐζ¶
[¿¼ÑÐ] 298Çóµ÷¼ÁÒ»Ö¾Ô¸211 +3 Éϰ¶6666@ 2026-03-20 3/150 2026-03-22 15:50 by ColorlessPI
[¿¼ÑÐ] 311Çóµ÷¼Á +3 26ÑÐ0 2026-03-20 3/150 2026-03-22 14:46 by ColorlessPI
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] 330Çóµ÷¼Á0854 +3 assdll 2026-03-21 3/150 2026-03-21 13:01 by ²«»÷518
[¿¼ÑÐ] Äϲý´óѧ²ÄÁÏר˶311·ÖÇóµ÷¼Á +6 77chaselx 2026-03-20 6/300 2026-03-21 07:24 by JourneyLucky
[¿¼ÑÐ] ÄϾ©´óѧ»¯Ñ§376Çóµ÷¼Á +3 hisfailed 2026-03-19 6/300 2026-03-20 23:43 by hisfailed
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ^O^Ø¿ 2026-03-19 7/350 2026-03-20 21:43 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸¸£´ó288Óлú»¯Ñ§£¬Çóµ÷¼Á +3 Сľ³æ200408204 2026-03-18 3/150 2026-03-19 13:31 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û