Table 6 NBOs with second-order perturbation stabilization energy E(2) (kcal mol−1) analysis of the C-O bond for lactic acid. Results are obtained at the B3LYP/6-31 + G(d,p), 6-311++G(2d,2p), and Aug-cc-pVDZ levels.

From: Ab initio Molecular Dynamics Simulation Study of Dissociation Electron Attachment to Lactic Acid and Isomer

 

Method

Donor

Acceptor

E(2)

Lactic acid

B3LYP/6-31 + G(d,p)

BD(1)C5-O11

BD*(1)C1-H2

1.01

BD(1)C5-O11

BD*(2)C7-O8

1.51

B3LYP/6-311++G(2d,2p)

BD(1)C5-O11

BD*(1)C1-H2

1.11

BD(1)C5-O11

BD*(2)C7-O8

1.53

B3LYP/Aug-cc-pVDZ

BD(1)C5-O11

BD*(1)C1-H2

1.05

BD(1)C5-O11

BD*(2)C7-O8

1.62

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