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. 2019 Aug 21;24(17):3032. doi: 10.3390/molecules24173032

Table 3.

Thermal parameters (Hartree/Particle), Dipole Moment (Debye), and polarizability of compounds 1 and A–F.

Parameter 1 A B C D E F
Ecorr 0.392807 0.559305 0.474386 0.463692 0.465729 0.474707 0.474454
ZPVE −1055.849580 −1404.623757 −1286.783451 −1297.569307 −1386.035695 −1286.786475 −1286.785911
Etot −1055.825993 −1404.591179 −1286.755255 −1297.539432 −1386.006571 −1286.758403 −1286.757712
H −1055.825049 −1404.590235 −1286.754311 −1297.538488 −1386.005627 −1286.757458 −1286.756768
G −1055.907119 −1404.694419 −1286.849136 −1297.638567 −1386.102863 −1286.850666 −1286.851627
Dipole moment 9.4330 5.3484 3.6413 6.6999 7.3187 3.3748 3.2828
Polarizability α 279.08 399.61 360.04 391.80 362.78 347.25 346.93

ZPVE: sum of electronic and zero-point energies; Etot: sum of electronic and thermal energies; H:sum of electronic and thermal enthalpies; G:sum of electronic and thermal free energies.