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Table 3 Thermal energy parameters for the studied species using B3LYP/6-311 ++G** level of theory in solution at 260 and 300 K

From: Tautomerization, acidity, basicity, and stability of cyanoform: a computational study

 

T = 260 K

T = 300 K

H/au

G/au

S/Cal/Mol.K

H/au

G/au

S/Cal/Mol.K

1

−317.2288

−317.260935

77.565

−317.22743

−317.265745

80.639

2

−317.22652

−317.25843

77.013

−317.22514

−317.263208

80.121