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#p hf/3-21g opt=qst2 test Gaussian Test Job 302: reactant SiH2 +H2 -> SiH4 ts with constrained transition vector 0 1 Si X 1 1.0 H 1 hs 2 as H 1 hs 2 as 3 180.0 H 1 hs5 2 hsx0 3 90.0 H 1 hs6 5 hsh0 2 180.0 hs 1.48 as 55.0 hs5 2.00 hs6 2.00 hsx0 80.0 hsh0 22.0 product SiH2 +H2 -> SiH4 ts with constrained transition vector 0 1 Si X 1 1.0 H 1 hs 2 as H 1 hs 2 as 3 180.0 H 1 hs5 2 hsx0 3 90.0 H 1 hs6 5 hsh0 2 180.0 hs 1.48 as 55.0 hs5 1.48 hs6 1.48 hsx0 125.2 hsh0 109.5 |
2Â¥2008-09-30 13:04:18
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#p hf/3-21g nosymm opt=qst3 freq test Gaussian Test Job 309: reactant CH3+HF -> CH4 + F ts with constrained transition vector 0 2 C H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 2.0 hf 0.92 a1 90.0 ch 1.08 product CH3+HF -> CH4 + F ts with constrained transition vector 0 2 C H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 1.08 hf 2.0 a1 109.48 ch 1.08 ts CH3+HF -> CH4 + F ts with constrained transition vector 0 2 C H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 1.25 hf 1.25 a1 100. ch 1.08 |
3Â¥2008-09-30 13:04:33
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¸ÐлÉÏÂ¥µÄ»Ø´ð£¬Ê×ÏÈÇë°æÖ÷¸øÉÏÂ¥µÄ¼Ó5¸ö½ð±Ò£¬ÁíÍâÉÏÂ¥µÄÌû×ÓÖÐÓÐЩ²»ÊǺÜÃ÷È·£¬»¹ÏëÎÊÒ»ÎÊ #p hf/3-21g nosymm opt=qst3 freq test Gaussian Test Job 309: reactant CH3+HF -> CH4 + F ts with constrained transition vector 0 2 ÒÔÏÂÊDz»ÊÇCH3ºÍHF¼¸ºÎÓÅ»¯Íê·Ö×Ó˵Ã÷ H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 2.0 hf 0.92 a1 90.0 ch 1.08 product CH3+HF -> CH4 + F ts with constrained transition vector ÊDz»ÊÇ CH4 + F ¼¸ºÎÓÅ»¯Íê·Ö×Ó˵Ã÷ 0 2 C H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 1.08 hf 2.0 a1 109.48 ch 1.08 ts CH3+HF -> CH4 + F ts with constrained transition vector ÊDz»Êǹý¶É̬ËÑË÷£¬ÄÇÒÔϽá¹ûÓÐÊÇʲô 0 2 C H 1 ch0 H 1 ch 2 a1 H 1 ch 2 a1 3 120. H 1 ch 2 a1 3 -120. X 2 1.0 1 90.0 3 180.0 F 2 hf 6 90.0 1 180.0 ch0 1.25 hf 1.25 a1 100. ch 1.08 ÄÜ·ñ¸øÓÚ½â´ðлл [ Last edited by thegreenworld on 2008-9-30 at 13:22 ] |
4Â¥2008-09-30 13:21:44













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