Compound

Methods

C₁₁

C₁₂

C₄₄

B

G

E

υ

α-PaH₃

PBE

316.29

51.40

28.87

139.70

49.08

131.80

0.34

PBE + U

309.66

70.14

28.26

149.98

44.00

120.24

0.37

β-PaH₃

PBE

195.48

79.53

51.94

118.18

39.02

105.45

0.35

PBE + U

227.97

76.72

39.81

127.14

38.62

105.21

0.36