Density Functional Theory Study on Conformers of Benzoylcholine Chloride
Table 2
Electronic energies, and relative energies and mean calculated vibrational deviations between the conformers of BzChCl.
Conformer I
Conformer II
Conformer III
Conformer IV
Energy (Hartree/part.)
−1133.243575
−1133.242015
−1133.239145
−1133.238584
Relative energy (kcal/mol)
0.00
0.978
2.778
3.130
Vib. deviations
0.00
6.219688
9.875208
6.393542
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