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# opt freq rb3lyp/lanl2dz extrabasis 2aa -1 1 A 0.00000000 0.00000000 0.00000000 A 4.98493800 0.00000000 0.00000000 B 2.49246900 0.00000000 0.00000000 B 0 6-311+G(d) **** Óë # B3LYP/Gen Pseudo=read opt 2aa -1 1 A 0.00000000 0.00000000 0.00000000 A 4.98493800 0.00000000 0.00000000 B 2.49246900 0.00000000 0.00000000 B 0 6-311+G(d) **** A 0 Lanl2dz **** A 0 Lanl2dz ÕâÁ½ÖÖ·½·¨ÎÒ¾õµÃÊÇÒ»ÑùµÄ,µ«ÊÇΪʲô¼ÆËã³öÀ´µÄÄÜÁ¿²î±ðºÜ´ó°¡!! ´ó¼ÒÌÖÂÛһϠ´ËÍâ ÄÇΪʲô·½·¨Ò»µÄ½á¹ûÓë ¶ÔA,B¶¼ÓÃÏàͬµÄLANL2DZ»ù×鼯Ëã³öµÄÄÜÁ¿ ²î²»¶à µ«ÊǶÔÓÚµÚ¶þÖÖ·½·¨µÄÄÜÁ¿È´²î±ðÈý±¶!!!! ÎÒ²»Ã÷°× Ϊʲô²î±ðÄÇô´ó?? [ Last edited by sculhf on 2009-5-5 at 10:52 ] |
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- ÔÚÏß: 2007.8Сʱ
- ³æºÅ: 497659
- ×¢²á: 2008-02-02
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: »ù½ðÉêÇë

7Â¥2009-05-05 11:07:11
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ר¼Ò¾Ñé: +1 - Ó¦Öú: 243 (´óѧÉú)
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- É¢½ð: 1634
- ºì»¨: 64
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- Ìû×Ó: 7675
- ÔÚÏß: 2007.8Сʱ
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- ÐÔ±ð: GG
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2Â¥2009-05-04 20:33:09
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3Â¥2009-05-04 21:49:44
sculhf
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ר¼Ò¾Ñé: +1 - Ó¦Öú: 243 (´óѧÉú)
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- ½ð±Ò: 43307.9
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- ºì»¨: 64
- ɳ·¢: 16
- Ìû×Ó: 7675
- ÔÚÏß: 2007.8Сʱ
- ³æºÅ: 497659
- ×¢²á: 2008-02-02
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: »ù½ðÉêÇë

4Â¥2009-05-05 10:10:52














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