PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zr(ii)(nh3)6r
4653 Zr(II)(NH3)6 (Geo)
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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 SHIFT=80 TRIPLET PM7
Zr(II)(NH3)6
<Zr-N> GR=PW91D
Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.50952200 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.59097259 +1 94.9338319 +1 0.0000000 +0 1 2 0
N 2.58114935 +1 80.1996196 +1 177.8706013 +1 1 3 2
N 2.58945270 +1 82.3150740 +1 -178.1763597 +1 1 2 3
N 2.58178254 +1 82.2950188 +1 -69.2843029 +1 1 2 5
H 1.01153268 +1 114.8936080 +1 154.6558384 +1 6 1 2
H 1.01080512 +1 119.4513211 +1 -130.3980837 +1 6 1 7
H 1.01442999 +1 97.3603366 +1 88.3714689 +1 5 1 2
H 1.01059339 +1 120.9820581 +1 -115.7971816 +1 5 1 9
H 1.01258412 +1 105.1300860 +1 -33.9430455 +1 4 1 5
H 1.01110095 +1 114.6601138 +1 117.7224683 +1 4 1 11
H 1.01112474 +1 114.4228700 +1 -24.4640201 +1 3 1 2
H 1.01041685 +1 119.8410228 +1 -130.2185059 +1 3 1 13
H 1.01067098 +1 113.9583714 +1 171.2491616 +1 2 1 3
H 1.01149911 +1 107.2718043 +1 -118.7892805 +1 2 1 15
N 2.59942103 +1 97.1903507 +1 179.1071628 +1 1 2 6
H 1.01080901 +1 114.6909715 +1 22.5524826 +1 17 1 2
H 1.01395039 +1 97.6668350 +1 -113.4379512 +1 17 1 18
H 1.01145301 +1 112.3854070 +1 -118.0607392 +1 2 1 16
H 1.01397807 +1 98.2590906 +1 -116.0735358 +1 3 1 14
H 1.01139349 +1 113.7991797 +1 125.0127482 +1 4 1 12
H 1.01153525 +1 114.2086048 +1 -131.2180304 +1 5 1 10
H 1.01440496 +1 98.3107159 +1 -115.7567299 +1 6 1 8
H 1.01019279 +1 120.0888508 +1 -115.7323308 +1 17 1 19