PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)n4(2plus) (fuzcuy)
3720 Zn(II)N4(2+) (FUZCUY)
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ΔHf: 293.8 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.
CHARGE=2 PM7
Zn(II)N4(2+) (FUZCUY)
H=293.8 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.02548048 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.02544678 +1 109.5006899 +1 0.0000000 +0 1 2 0
N 2.02581842 +1 109.5481744 +1 119.6832403 +1 1 2 3
N 2.02520338 +1 109.4404410 +1 120.0132803 +1 1 2 4
H 1.02216110 +1 112.4244779 +1 -33.7377286 +1 2 1 3
H 1.02185305 +1 112.6425181 +1 -120.0803937 +1 2 1 6
H 1.02201435 +1 112.5360939 +1 -120.1135477 +1 2 1 7
H 1.02196925 +1 112.5670872 +1 60.4047612 +1 3 1 2
H 1.02224032 +1 112.4854738 +1 119.9896185 +1 3 1 9
H 1.02229763 +1 112.4931269 +1 120.0173274 +1 3 1 10
H 1.02212138 +1 112.4333378 +1 -85.8394777 +1 4 1 2
H 1.02197882 +1 112.5184959 +1 -119.7970214 +1 4 1 12
H 1.02186074 +1 112.6645111 +1 -120.1054271 +1 4 1 13
H 1.02193421 +1 112.5758352 +1 119.7488014 +1 5 1 2
H 1.02181174 +1 112.5284273 +1 120.0466321 +1 5 1 15
H 1.02185939 +1 112.5340815 +1 119.9000334 +1 5 1 16