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Vertical ionization energies of alpha-L-amino acids as a function of their conformation: an ab initio study

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Academic year: 2021

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Figure

Figure 1:Ala and Asn optimized conformations
Figure 2: Labeling of the MO lone pair types on the carboxylic oxygens.
Figure 4: π-Type MO on the amide link.
Table 3. Cont.    S-Thr  CF1(1) CF1(2)  CF2(1) CF2(2)  5.84 8.69  0.0  4.37  Cys [66,72]    CF1 CF2  6.45  {1.26}[66]  0.0  {0.0}[66]  Met  CF1 CF2(1)  CF2(2)  4.09 0.0  3.46   Lys  CF1 CF2(1)  CF2(2)  CF3  15.91 3.80  11.49 0.0  Arg [76]    CF1 CF2  CF3
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