±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1439  |  »Ø¸´: 3

ìÍÁÒ8128

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿LANL2TZ(f)£¬def2-QZVP ÒÑÓÐ3È˲ÎÓë

ÇëÎÊÒ»ÏÂLANL2TZ(f)£¬def2-QZVPÕâÁ½¸ö»ù×éÔõÓà »¹ÓмÆËã½ðÔ­×Ó£¬ÓÃʲô»ù×é±È½ÏºÃ£¿
»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

ÉÏ»ù×éÏÂÔØ¿âÏàÓ¦µÄ»ù×é¾Í¿ÉÒÔÁË¡£
ǰ;¹âÃ÷£¬³ö·ÄÑÃÙ£¡
2Â¥2010-06-05 13:36:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ìÍÁÒ8128

½ð³æ (СÓÐÃûÆø)

ÄúÄÜ˵µÄ¾ßÌåÒ»µãÂð£¿Ð»Ð»ÄúÁË
3Â¥2010-06-07 21:58:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

recoli

½ð³æ (ÕýʽдÊÖ)

google EMSL basis set
4Â¥2010-06-08 04:13:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ìÍÁÒ8128 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 277Çóµ÷¼Á +3 Æ¿×ÓPZ 2026-04-05 3/150 2026-04-05 16:18 by ½¯ð©Óí
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +7 dxyµ÷¼Á 2026-04-04 7/350 2026-04-05 09:15 by İÇï26
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ìµ÷¼Á +19 ÉîVËÞÉá°É 2026-03-30 20/1000 2026-04-04 22:13 by hemengdong
[¿¼ÑÐ] 296²ÄÁÏר˶Çóµ÷¼Á +21 202451007219 2026-04-02 22/1100 2026-04-04 21:48 by hemengdong
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 zybz³å³å³å 2026-04-03 6/300 2026-04-04 13:08 by zybz³å³å³å
[¿¼ÑÐ] 278Çóµ÷¼Á +6 Yy7400 2026-04-03 6/300 2026-04-04 09:53 by zhangdingwa
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-04-03 10/500 2026-04-04 09:01 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] 338Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-03 4/200 2026-04-03 16:39 by lijunpoly
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á Ò»Ö¾Ô¸Äϲý´óѧ 328·Ö +5 yyy..... 2026-04-03 5/250 2026-04-03 13:46 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÉúÎïѧ317·Ö +5 1563ÈÕ¡£ 2026-04-02 5/250 2026-04-03 06:58 by ilovexiaobin
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +6 ÏàÐűػá¹ââÍòÕ 2026-03-31 7/350 2026-04-02 23:16 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤0856£¬³õÊÔ334 +3 26¿¼ÑвÄÁÏ 2026-04-02 3/150 2026-04-02 21:22 by dongzh2009
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +3 masss11222 2026-04-02 3/150 2026-04-02 18:11 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤340Çóµ÷¼Á +5 jhx777 2026-03-30 5/250 2026-04-02 12:45 by smileboy2006
[¿¼ÑÐ] 311Çóµ÷¼Á +14 À¶ÔÂÁÁÁÁ 2026-03-30 14/700 2026-04-02 12:18 by 1753564080
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +9 Ë«ÂíβƦÀϰå2 2026-04-01 9/450 2026-04-02 12:14 by oooqiao
[¿¼ÑÐ] 085601Ò»Ö¾Ô¸ÖÐɽ´óѧÉîÛÚ²ÄÁϹ¤³Ì330Çóµ÷¼Á +8 pipiver 2026-03-30 8/400 2026-04-02 12:01 by ms629
[¿¼ÑÐ] ¿¼ÑÐÉúÎïÓëÒ½Ò©µ÷¼Á +7 Ìúº©º©123425 2026-03-31 7/350 2026-04-01 08:45 by JourneyLucky
[¿¼ÑÐ] 335Çóµ÷¼Á +3 321* 2026-03-31 4/200 2026-04-01 00:00 by 321*
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û