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. Author manuscript; available in PMC: 2015 Jul 21.
Published in final edited form as: Phys Rev B Condens Matter Mater Phys. 2011 Jun 20;83(24):245406. doi: 10.1103/PhysRevB.83.245406

Table IV.

Values of deformation energy εX and equilibrium angle θX for angle potentials.

type C3-P-C3 C3-C1-N N-C1-P
εa (eV) 0.5 3. 0.3
θa 130.15° 141.63° 87.17°