Quantity

B3LYP5/3-21G

B3LYP5/6-31G

B3LYP5/6-31G(d,p)

∆_rE, kJ・mol⁻¹

56.0

39.5

40.7

∆_rε, kJ・mol⁻¹

?12.6

?11.4

?10.7

∆_rH˚(0), kJ・mol⁻¹

43.4

28.1

30.1

∆_rH˚(298), kJ・mol⁻¹

49.7

34.3

36.0

∆_rG˚(298), kJ・mol⁻¹

53.5

37.6

41.1

∆_rS˚(298), J・mol⁻¹・K^?1

?12.7

?11.2

?17.3