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Kirin

Kirin. 2012/11/30. reaction pathways at different methods. reaction pathways in singlet ground state at different methods. There are no tautomer_trans_in forms in the singlet ground state at differenet methods. r eaction pathways in triplet ground state at different methods.

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Kirin

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  1. Kirin 2012/11/30

  2. reaction pathways at different methods

  3. reaction pathways in singlet ground state at different methods • There are no tautomer_trans_in forms in the singlet ground state at differenet methods.

  4. reaction pathways in triplet ground state at different methods • It seems a structure that similar to the normal form at the MP2/6-311+G** and MP2/aug-cc-pVDZ levels.

  5. potential energy surface scan of tautomer R1 bond from 0.8 Å to 1.35Å in the triplet ground state • From the CCSD(T)/6-311+G(2df,2p) calculations, the normal form is 10 kcal/mol higher than tautomer_trans form in the triplet ground state, and the B3LYP functional gives the energies very close to the CCSD(T) values.

  6. singlet excited state reaction pathways tautomer_trans_in TS2 TS1 tautomer_int normal form S1 geom. at CIS/6-311+G** TS3 tautomer_cis

  7. singlet excited state reaction pathways

  8. singlet excited state reaction pathways

  9. singlet excited state reaction pathways

  10. singlet excited state reaction pathways

  11. singlet excited state summary

  12. Absorption spectrum

  13. Emission spectrum

  14. Normal form structures

  15. tautomer_trans_in structures

  16. tautomer_trans_out structures

  17. tautomer_cis structures

  18. Predicted S1 configuration pp* pp* np* Chem. Phys. Lett. 1989, 161, 361

  19. Significance of the above results and discussion

  20. 最新2013/2/26 所算的檔 3-hydroxypicolinaldehyde(3HPAL)3-hydroxypicolinamide(3HPAM) 2013/02/26

  21. 3-hydroxypicolinaldehyde(3HPAL) ?

  22. Singlet excited states at TD-B3LYP/6-311+G**

  23. Singlet excited states at CASPT2(7,8)/6-311+G**

  24. 3-hydroxypicolinamide(3HPAM)

  25. Singlet excited states at TD-B3LYP/6-311+G**

  26. Singlet excited states at CASPT2(12,16)/6-311+G**

  27. Singlet excited states at EOM-CCSD/6-311+G**

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