PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
te(ii)n2 (cessau)
5736 Te(II)N2 (CESSAU)
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ΔHf: 65.3 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Te(II)N2 (CESSAU)
H=65.3 HR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.92817012 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.92819782 +1 84.3234123 +1 0.0000000 +0 1 2 0
H 2.09705504 +1 138.9509723 +1 0.0544858 +1 2 1 3
C 1.32750331 +1 112.5148518 +1 -0.0426514 +1 3 1 2
H 1.08353231 +1 120.4372687 +1 -179.9857540 +1 5 3 1
C 1.08348091 +1 33.0293100 +1 -0.1090377 +1 4 2 1