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Table 2 The natural atomic charges theoretically measured for the malononitrile derivative

From: Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile

Atom NAC Atom NAC
S1 0.3360 C13 0.2843
O2 − 0.5350 C14 0.1276
N3 − 0.3001 C15 − 0.1827
N4 − 0.3016 H16 0.2146
N5 − 0.4890 C17 − 0.1768
C6 − 0.5793 H18 0.2096
H7 0.2437 C19 − 0.1724
H8 0.2437 H20 0.2080
C9 0.7180 C21 − 0.1768
C10 0.1830 H22 0.2096
C11 − 0.3820 C23 − 0.1827
C12 0.2855 H24 0.2146