PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(nh3)6r
5419 In(III)(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=3 PM7
In(III)(NH3)6
<In-N> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.38433600 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.33261037 +1 88.7741444 +1 0.0000000 +0 1 2 0
N 2.32971204 +1 90.1944056 +1 179.8729249 +1 1 3 2
N 2.33288893 +1 89.8280677 +1 -179.8765711 +1 1 2 3
N 2.33324978 +1 90.4102722 +1 -89.0150275 +1 1 2 5
H 1.02640827 +1 113.4816645 +1 -99.2721312 +1 6 1 2
H 1.02663878 +1 113.1466222 +1 -120.0008148 +1 6 1 7
H 1.02619223 +1 113.2338396 +1 38.0582833 +1 5 1 2
H 1.02649517 +1 113.1458147 +1 -119.8376091 +1 5 1 9
H 1.02623943 +1 113.2386016 +1 142.6871462 +1 4 1 5
H 1.02653670 +1 113.1751494 +1 119.8486997 +1 4 1 11
H 1.02618107 +1 113.3820063 +1 -148.5441356 +1 3 1 2
H 1.02634863 +1 113.3687434 +1 -120.0949217 +1 3 1 13
H 1.02622905 +1 113.3389372 +1 38.6844741 +1 2 1 3
H 1.02664500 +1 113.1712581 +1 -119.7749930 +1 2 1 15
N 2.33116175 +1 89.9801154 +1 178.3911324 +1 1 2 6
H 1.02611921 +1 113.2773726 +1 -4.4673530 +1 17 1 2
H 1.02632229 +1 113.1947584 +1 -119.9902618 +1 17 1 18
H 1.02622443 +1 113.4197895 +1 -119.9931724 +1 2 1 16
H 1.02626332 +1 113.1736814 +1 -119.9125659 +1 3 1 14
H 1.02610278 +1 113.4217094 +1 120.0873732 +1 4 1 12
H 1.02609483 +1 113.5081416 +1 -120.0290565 +1 5 1 10
H 1.02634443 +1 113.3010856 +1 -119.8634637 +1 6 1 8
H 1.02624720 +1 113.3028893 +1 -119.9737371 +1 17 1 19