²é¿´: 2246  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

licaiqin

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ¹ØÓÚ¸ß˹µÄ»ù×飬Éó¸åÈËÒâ¼û¶ÔZnÔ­×ÓÓÃtriple-zeta»ù×é

Çë½Ì´ó¼Ò¸ö¸ß˹µÄÎÊÌ⣺ZnÔ­×ÓÓõĻù×éÊÇLanl2dz,×öµ¥µãÈç¹ûÓÃtriple-zeta¿ÉÒÔÓÃÄÄЩ»ù×éÄØ£¿Ð»Ð»À²
ÔÚÎÄÕµļÆËãÖУ¬ÎÒÃÇÌåϵ°üº¬C,H,O,N,FÒÔ¼°Zu¡£ZnʹÓõÄÊÇLAN2DZ»ù×é¡£Éó¸åÒâ¼û×öµ¥µãÈÃÓÃtrip-zeta»ù×é¡£ËùÒÔÏëÇëÎÊһϣº
ÄÄЩ»ù×é±È½ÏÊʺÏÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

ÒýÓûØÌû:
4Â¥: Originally posted by licaiqin at 2012-02-23 18:35:41:
ÄãµÄÒâ˼ÊÇËùÓеÄÔ­×Ó¶¼¿ÉÒÔ²ÉÓÃÕâÁ½¸ö»ù×éÊÇÂ𣿠Äĸö¸üºÃÒ»Ð©ÄØ£¿ ÎÒ֮ǰÊÇÓ÷ֻù×é×öµÄ

¿ÉÒÔ£¬Ç°Õß
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
7Â¥2012-02-23 19:57:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

lihb734

Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)

Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
licaiqin(½ð±Ò+10): ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-02-23 19:44:55
gmy1990(½ð±Ò+1): 2012-02-23 19:47:59
def2-TZVP
LANL2TZϵÁÐ
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2012-02-23 15:19:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

licaiqin

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Â¥: Originally posted by lihb734 at 2012-02-23 15:19:09:
def2-TZVP
LANL2TZϵÁÐ

ÄãµÄÒâ˼ÊÇËùÓеÄÔ­×Ó¶¼¿ÉÒÔÓÃÕâÁ½¸ö»ù×éÂð£¿ÎÒ֮ǰÊÇÓ÷ֻù×é×öµÄ
3Â¥2012-02-23 18:34:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

licaiqin

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by lihb734 at 2012-02-23 15:19:09:
def2-TZVP
LANL2TZϵÁÐ

ÄãµÄÒâ˼ÊÇËùÓеÄÔ­×Ó¶¼¿ÉÒÔ²ÉÓÃÕâÁ½¸ö»ù×éÊÇÂ𣿠Äĸö¸üºÃÒ»Ð©ÄØ£¿ ÎÒ֮ǰÊÇÓ÷ֻù×é×öµÄ
4Â¥2012-02-23 18:35:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +10 42838695 2026-03-12 10/500 2026-03-18 14:42 by haxia
[¿¼ÑÐ] 286Çóµ÷¼Á +5 lemonzzn 2026-03-16 8/400 2026-03-18 14:40 by ²«»÷518
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +3 .6lL 2026-03-18 3/150 2026-03-18 14:36 by laoshidan
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +6 Ľº®mio 2026-03-16 6/300 2026-03-18 14:26 by 007_lilei
[½Ìʦ֮¼Ò] ½¹ÂÇ +8 Ë®±ùÔÂÔÂÒ°Íà 2026-03-13 11/550 2026-03-18 13:10 by Ë®±ùÔÂÔÂÒ°ÍÃ
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 26¿¼ÑÐÇóµ÷¼Á +6 ؼºêSir 2026-03-13 6/300 2026-03-17 16:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[»ù½ðÉêÇë] ¹ú×Ô¿ÆÃæÉÏ»ù½ð×ÖÌå +6 iwuli 2026-03-12 7/350 2026-03-16 21:18 by sculhf
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703·½Ïò310·ÖÇóµ÷¼Á +3 ŬÁ¦·Ü¶·112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ´óÃ×·¹£¡ 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[¿¼ÑÐ] »úеר˶µ÷¼Á +3 ±¿±¿ÍÃ×Ó 2026-03-12 3/150 2026-03-15 20:02 by Àõ×ÓÖà?
[¿¼ÑÐ] 288Çóµ÷¼Á +4 Ææµã0314 2026-03-14 4/200 2026-03-14 23:04 by JourneyLucky
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-03-13 4/200 2026-03-14 08:37 by zhukairuo
[¿¼ÑÐ] 304Çóµ÷¼Á +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á 085600Ó¢Ò»Êý¶þ×Ü·Ö302 ǰÈý¿Æ235 ¾«Í¨»úÆ÷ѧϰ Ò»Ö¾Ô¸¹þ¹¤´ó +4 ÁÖyaxin 2026-03-12 4/200 2026-03-13 22:04 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û