PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)ni2 (eworen)
7977 Hg(II)NI2 (EWOREN)
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ΔHf: 27.2 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
Hg(II)NI2 (EWOREN)
H=27.2 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.55988718 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.55958319 +1 141.4159990 +1 0.0000000 +0 1 2 0
N 2.39782771 +1 109.2685334 +1 179.9286188 +1 1 2 3
C 1.34988756 +1 121.3220155 +1 0.1575412 +1 4 1 2
H 1.10296330 +1 118.5281671 +1 -0.2210519 +1 5 4 1
C 1.34988572 +1 121.2237203 +1 179.7927039 +1 4 1 5
H 1.10297388 +1 118.5000860 +1 0.2320898 +1 7 4 1
C 1.40924631 +1 121.2755107 +1 -179.9664258 +1 5 4 6
N 1.35003197 +1 121.2576853 +1 -0.0131625 +1 9 5 4
Hg 2.39696433 +1 121.2290963 +1 -179.9705786 +1 10 9 5
I 2.55953574 +1 109.4457847 +1 179.6566270 +1 11 10 9
I 2.55958866 +1 109.3328106 +1 179.9864008 +1 11 10 12
C 1.34984078 +1 117.4771632 +1 179.9962305 +1 10 9 11
H 1.10297695 +1 118.5138130 +1 -179.9969445 +1 14 10 9
H 1.10295020 +1 120.2805606 +1 179.9976770 +1 9 5 10