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"the 6-31+g* basis set is the 6-31g* basis set with diffuse function added to heavy atoms. The double plus version,6-31++g*,adds diffuse function to the hydrogen atoms as well.diffuse functions on hydrogen atoms seldom make a significant difference in accurarcy." ¾ÍÊÇÒòΪµÚ¶þ¸öÃÖÉ¢·ûºÅÖ»ÊÇÕë¶ÔÇáÔ×ӵģ¬ËùÒÔ¶ÔÖØÔ×Ó²»»áÔÙÓб仯ÁË£¬¾ÍÏñÁ½¸ö¼«»¯·ûºÅµÄ·Ö¹¤Ò»Ñù¡£ ÄãÓÃ6£31gºÍ6£31£«g£¬¾Í¿´µ½¶ÔÖØÔ×ÓÓÐÐÞÕýÁË¡£ |
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3Â¥2008-03-09 09:15:59
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