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Benzyl Alcohol

Benzyl Alcohol. 2012/07/17. Geometries at the B3LYP/ aug -cc- pVTZ level. 2. 1 ( gauche cis ). 4 ( plana r) (Cs symmetry). 3. Dissociation pathways in the ground state at the G3(MP2, CCSD) and CCSD(T)/ ptz (including B3LYP/ aptz ZPE) in the parentheses.

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Benzyl Alcohol

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  1. Benzyl Alcohol 2012/07/17

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

  3. Dissociation pathways in the ground state at the G3(MP2, CCSD) and CCSD(T)/ptz (including B3LYP/aptz ZPE) in the parentheses C6H5CH (triplet state is 3.2 kcal/mol lower than singlet state at CCSD(T)/ptz level)

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

  5. Calculated reaction energetics (kcal/mol, including ZPE) in the ground electronic state C6H5CH (triplet state is 3.2 kcal/mol lower than singlet state at CCSD(T)/ptz level)

  6. Possible excited states of dissociation productsphoto energy: 147.8 kcal/mol

  7. Possible excited states of dissociation productsphoto energy: 147.8 kcal/mol

  8. Dissociation pathways in the triplet state at the G3(MP2, CCSD) and CCSD(T)/ptz(including B3LYP/aptz ZPE) in the parentheses

  9. Calculated reaction energetics (kcal/mol, relative to the singlet ground state) in the triplet electronic state

  10. Calculated reaction energetics (kcal/mol, relative to the singlet ground state) in the triplet electronic state

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

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

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