±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 701  |  »Ø¸´: 2

herarysara

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] BSSE½ÃÕýÎÊÌâ

»¹ÊÇBSSE½ÃÕýÎÊÌ⣬Atoms in 1 fragments were given but there should be 2.
ÎÒÒѾ­°´ÕÕÒÔǰµÄÌû×ÓÉÏÃæ·½·¨ÊÔ¹ýÁË»¹ÊDz»ÐУ¬ÊäÈëÎļþÈçÏ£¬Çë¸÷λ´óÉñ°ïæ½â¾öÏ¡£·Ç³£¸Ðл£¡
%chk=water+Na+.chk
%mem=1GB
%nproc=2
# b3lyp/6-31g(d) opt counterpoise=2 geom=connectivity

Title Card Required

1 1 1 1 0 1
Na                -5.27877846   -0.49014819    0.38110789
O                 -4.12136595    1.14087693    0.66492707
H                 -3.14534042    1.15841613    0.75133625
H                 -4.40363058    2.07536504    0.75129047

1
2 3 1.0 4 1.0
3
4
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

viger87

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gmy1990: ½ð±Ò+2 2012-03-25 14:08:21
herarysara: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2012-03-26 08:27:41
³õ²½·¢ÏÖÄãûָ¶¨Æ¬¶Î1£¬Æ¬¶Î2£¬ÔÚ×ø±êºóÃæ¼Ó£º
Na                -5.27877846   -0.49014819    0.38110789    1
O                 -4.12136595    1.14087693    0.66492707    2
H                 -3.14534042    1.15841613    0.75133625    2
H                 -4.40363058    2.07536504    0.75129047    2
Óл¨¿°ÕÛÖ±ÐëÕÛ£¬Ä©´ý»¨Âä¿ÕÕÛÖ¦£¡
2Â¥2012-03-25 12:49:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

herarysara

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by viger87 at 2012-03-25 12:49:05:
³õ²½·¢ÏÖÄãûָ¶¨Æ¬¶Î1£¬Æ¬¶Î2£¬ÔÚ×ø±êºóÃæ¼Ó£º
Na                -5.27877846   -0.49014819    0.38110789    1
O                 -4.12136595    1.14087693    0.66492707    2
H                 -3.14 ...

¶àл¥Éϵģ¬ÎÊÌâÒѾ­½â¾ö...
3Â¥2012-03-26 08:27:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ herarysara µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Àíѧ07»¯Ñ§ 303Çóµ÷¼Á +13 î£08 2026-03-27 14/700 2026-04-02 08:13 by guoweigw
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +10 ÍÛºôºßºôºß 2026-04-01 11/550 2026-04-01 21:48 by chyhaha
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Sa67890. 2026-04-01 7/350 2026-04-01 19:50 by 6781022
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +13 С»ÆÑ¼±¦ 2026-03-30 13/650 2026-04-01 19:31 by °²¾¸aj
[ÂÛÎÄͶ¸å] chinese chemical lettersÓ¢ÎİæÍ¶¸åÇóÖú 120+4 Yishengeryi 2026-03-30 5/250 2026-04-01 14:11 by ½С¹û»­´ó±ý
[¿¼ÑÐ] 288×ÊÔ´Óë»·¾³×¨Ë¶Çóµ÷¼Á£¬²»ÏÞרҵ£¬ÓÐѧÉϾÍÐÐ +25 lllllos 2026-03-30 26/1300 2026-04-01 09:52 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 085701»·¾³¹¤³Ì£¬267Çóµ÷¼Á +17 minht 2026-03-26 17/850 2026-04-01 09:11 by xiayizhi
[¿¼ÑÐ] 0856Çóµ÷¼Á +9 —öèñ 2026-03-28 9/450 2026-03-31 19:06 by ĺÔó12
[¿¼ÑÐ] ºÏ·ÊÇøÓòÐÔÖØµãÒ»±¾ÕÐÊÕµ÷¼Á +4 6266jl 2026-03-30 8/400 2026-03-31 18:43 by 6266jl
[¿¼ÑÐ] 299Çóµ÷¼Á +8 àÅàÅàÅàÅ2 2026-03-27 8/400 2026-03-31 18:23 by lizhi8172
[¿¼ÑÐ] 269Çóµ÷¼Á +4 ÎÒÏë¶ÁÑÐ11 2026-03-31 4/200 2026-03-31 10:04 by cal0306
[¿¼ÑÐ] 293Çóµ÷¼Á +3 ĩδmm 2026-03-30 5/250 2026-03-30 17:23 by Íõ±£½Ü33
[¿¼ÑÐ] Çóµ÷¼Á +10 ÕÅzz111 2026-03-27 11/550 2026-03-30 09:17 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 2026Ä껪ÄÏʦ·¶´óѧ»¶Ó­»¯Ñ§£¬»¯¹¤£¬ÉúÎÉúÒ½¹¤µÈרҵÓÅÐãѧ×Ó¼ÓÈ룡 +3 llss0711 2026-03-28 6/300 2026-03-29 10:26 by llss0711
[¿¼ÑÐ] 279Çóµ÷¼Á +4 µûÎèÇáÈÆ 2026-03-29 4/200 2026-03-29 09:45 by laoshidan
[¿¼ÑÐ] 085600£¬×¨Òµ¿Î»¯¹¤Ô­Àí£¬321·ÖÇóµ÷¼Á +5 ´ó²öС×Ó 2026-03-28 5/250 2026-03-29 08:56 by qingfeng258
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-03-26 6/300 2026-03-29 01:11 by hanserlol
[¿¼ÑÐ] 394Çóµ÷¼Á +3 ºÃʶàÄ¥¾²ºò¼ÑÒ 2026-03-26 5/250 2026-03-28 14:24 by ÌÆãå¶ù
[¿¼ÑÐ] 308Çóµ÷¼Á +7 īīĮ 2026-03-27 7/350 2026-03-28 07:43 by ÈÈÇéɳĮ
[¿¼ÑÐ] Ò»Ö¾Ô¸211ԺУ 344·Ö ¶«±±Å©Òµ´óѧÉúÎïѧѧ˶£¬Çóµ÷¼Á +5 ؼ·çѩҹ¹éÈËØ¼ 2026-03-26 8/400 2026-03-27 19:22 by ؼ·çѩҹ¹éÈËØ¼
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û