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日期 : 2005/10/25

進 度 報 告. 日期 : 2005/10/25. 1. 找到 OBO - NgO ( Ng = He) 的 TS 2. 找到 OCN - NgO ( Ng = He, Ar) 的 TS 3. 找到 SCN - NgO ( Ng = He, Ar) 的 TS. OBO - NgO. OBO - NgO. OBO - NgO TS. OCN-NgO. SCN - NgO. OCN-NgO TS. SCN-NgO TS.

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日期 : 2005/10/25

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  1. 進 度 報 告 日期: 2005/10/25 1. 找到OBO-NgO ( Ng = He)的TS 2. 找到OCN-NgO ( Ng = He, Ar)的TS 3. 找到SCN-NgO ( Ng = He, Ar)的TS

  2. OBO-NgO

  3. OBO-NgO

  4. OBO-NgO TS

  5. OCN-NgO

  6. SCN-NgO

  7. OCN-NgO TS SCN-NgO TS

  8. Calculated transition state geometry for the FNgO-  OF- + Ng reaction at various levels. The bond lengths are in angstroms and the bond angles in degrees.

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