PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
y(ii)(nh3)6
4554 Y(II)(NH3)6
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ΔHf: 191.0 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 SHIFT=80 PM7
Y(II)(NH3)6
H=191 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.60581446 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.60568756 +1 91.8286152 +1 0.0000000 +0 1 2 0
N 2.60689944 +1 88.9158610 +1 178.7727198 +1 1 3 2
N 2.60695892 +1 89.0193769 +1 179.6529877 +1 1 2 3
N 2.60594306 +1 91.0172038 +1 -89.7114052 +1 1 2 5
H 1.01740366 +1 111.2763977 +1 14.6524194 +1 6 1 2
H 1.01736799 +1 111.3391462 +1 -120.0293229 +1 6 1 7
H 1.01721510 +1 111.2962654 +1 69.3732998 +1 5 1 2
H 1.01745680 +1 111.1082803 +1 -119.9704553 +1 5 1 9
H 1.01722670 +1 111.3610463 +1 -68.7480133 +1 4 1 3
H 1.01750053 +1 111.0406562 +1 119.9706218 +1 4 1 11
H 1.01751780 +1 111.1272628 +1 -132.9832952 +1 3 1 2
H 1.01735763 +1 111.2687767 +1 -119.9786443 +1 3 1 13
H 1.01746947 +1 111.2938157 +1 10.9360002 +1 2 1 3
H 1.01737511 +1 111.2445421 +1 -119.9832398 +1 2 1 15
N 2.60643945 +1 89.0631303 +1 179.5619606 +1 1 2 6
H 1.01729556 +1 111.2667838 +1 167.9446968 +1 17 1 2
H 1.01753623 +1 111.1135909 +1 -119.9622049 +1 17 1 18
H 1.01742295 +1 111.1692864 +1 -119.9857905 +1 2 1 16
H 1.01750023 +1 111.3077674 +1 -120.0264021 +1 3 1 14
H 1.01729733 +1 111.3189872 +1 119.9353924 +1 4 1 12
H 1.01728771 +1 111.3232741 +1 -119.9706642 +1 5 1 10
H 1.01752271 +1 111.0925021 +1 -120.0013892 +1 6 1 8
H 1.01727165 +1 111.3327711 +1 -120.0234201 +1 17 1 19