Accuracy
zr(ii)(nh3)6
4650 Zr(II)(NH3)6
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Geometry predicted using PM7
ΔHf: 234.9 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 UHF PM7
Zr(II)(NH3)6
H=234.9 HR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.58423064 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.58401281 +1 99.7130878 +1 0.0000000 +0 1 2 0
N 2.58413115 +1 74.3603428 +1 -142.0797680 +1 1 3 2
N 2.59323993 +1 72.9066797 +1 -144.0544969 +1 1 2 3
N 2.57564030 +1 74.7339464 +1 -76.8563372 +1 1 2 5
H 1.01130957 +1 105.7486567 +1 167.9863779 +1 6 1 2
H 1.01026475 +1 119.3331091 +1 -121.2898714 +1 6 1 7
H 1.01176115 +1 106.9508163 +1 72.1076716 +1 5 1 2
H 1.01004222 +1 122.8060595 +1 -125.2794275 +1 5 1 9
H 1.01095619 +1 106.1240709 +1 -16.6687806 +1 4 1 5
H 1.01000340 +1 119.3953162 +1 121.7275498 +1 4 1 11
H 1.01292262 +1 106.7481695 +1 -56.1082953 +1 3 1 2
H 1.01086841 +1 122.8598981 +1 -124.8475318 +1 3 1 13
H 1.01123780 +1 121.7482214 +1 -178.5439902 +1 2 1 3
H 1.01305345 +1 105.2716675 +1 -122.4574040 +1 2 1 15
N 2.58563820 +1 141.6480280 +1 146.0206934 +1 1 2 6
H 1.01226727 +1 106.0076607 +1 3.8713770 +1 17 1 2
H 1.01157026 +1 105.6842099 +1 -114.1886021 +1 17 1 18
H 1.01299284 +1 106.4208837 +1 -114.0118846 +1 2 1 16
H 1.01345863 +1 103.6452847 +1 -121.7896072 +1 3 1 14
H 1.01153236 +1 107.3621345 +1 123.0872617 +1 4 1 12
H 1.01165362 +1 103.0613938 +1 -121.2965293 +1 5 1 10
H 1.01182950 +1 107.9057500 +1 -123.4746831 +1 6 1 8
H 1.01029727 +1 121.3955815 +1 -122.6344085 +1 17 1 19