Table 2: Thermodynamic properties and stability constants for 1 and 2 at various temperatures *.

CompoundTEMP/ KΔE/kJ/molΔZPE/kJ/molΔH T/kJ/molΔH/kJ/molΔS/kJ/molΔG/kJ/mollog K

     298.15−689.92−67.08−17.07−774.07−0.71−561.8298.43
600.00−689.92−67.08−21.04−778.04−0.73−338.2229.45
1900.00−689.92−67.08−24.41−781.41−0.74−111.576.48
1200.00−689.92−67.08−28.93−785.93−0.75118.05−5.14
1500.00−689.92−67.08−34.94−791.94−0.76350.24−12.20

     298.15−1039.98−15.96−21.59−1077.53−1.07−759.34133.04
600.00−1039.98−15.96−25.07−1081.01−1.09−428.3037.29
2900.00−1039.98−15.96−24.21−1080.15−1.09−96.015.57
1200.00−1039.98−15.96−22.51−1078.46−1.10237.51−10.34
1500.00−1039.98−15.96−21.31−1077.26−1.10571.87−19.91

*ΔH = ΔE + ΔZPE + ΔHT.