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Table 5 Chemical reactivity indices of the compounds M-1–M-5 and B

From: Synthesis, density functional theory study and in vitro antimicrobial evaluation of new benzimidazole Mannich bases

Energy (Hartree) Mannich bases BIM
M-1 M-2 M-3 M-4 M-5 B
EHOMO − 0.324 − 0.324 − 0.309 − 0.324 − 0.317 − 0.322
ELUMO 0.045 0.043 0.037 − 0.007 0.026 0.048
Egap − 0.369 − 0.367 − 0.346 − 0.317 − 0.343 − 0.370
η 0.1845 0.183 0.173 0.1585 0.1715 0.185
µ − 0.1395 − 0.140 − 0.136 − 0.1655 − 0.1455 − 0.137
ω 0.0527 0.0535 0.1069 0.0864 0.0617 0.050