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Benzyl Alcohol

Benzyl Alcohol. 2012/07/11. Geometries at the B3LYP/ aug -cc- pVTZ level. 2. 1 ( gauche cis ). 4 ( plana r) (Cs symmetry). 3. Dissociation pathways in the ground electronic state at the MLSE(C1)-M06-2X. Calculated reaction energetics (kcal/ mol ) in the ground electronic state.

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Benzyl Alcohol

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  1. Benzyl Alcohol 2012/07/11

  2. Geometries at the B3LYP/aug-cc-pVTZ level 2 1 (gauche cis) 4 (planar) (Cs symmetry) 3

  3. Dissociation pathways in the ground electronic state at the MLSE(C1)-M06-2X

  4. Calculated reaction energetics (kcal/mol) in the ground electronic state

  5. Calculated reaction energetics (kcal/mol) in the ground electronic state

  6. Dissociation pathways in the triplet electronic state at the MLSE(C1)-M06-2X

  7. Calculated reaction energetics (kcal/mol) in the triplet electronic state

  8. Calculated reaction energetics (kcal/mol) in the triplet electronic state

  9. The energies (kcal/mol) along the O-H bond distance in hydroxyl group of the planar conformation

  10. The energies (kcal/mol) along the O-H bond distance in hydroxyl group of the gauche cis conformation unit: kcal/mol

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