Journal of Chemistry / 2013 / Article / Tab 4

Research Article

Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine

Table 4

Total energy and frontier orbital energy.

DFTHF

/Hartreeb−1692.951−1685.229
/Hartree−0.200−0.287
/Hartree−0.0580.088
a/Hartree0.1420.375

.   
b1 Hartree = 4.35974417 × 10−18 J = 27.2113845 ev.

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