PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tc(ii)(nh3)6r
4922 Tc(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 SYMMETRY PULAY PM7
Tc(II)(NH3)6
<Tc-N> GR=PW91D GWT=0.1666
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.28448100 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.28448100 +0 89.6719690 +1 0.0000000 +0 1 2 0
N 2.28448100 +0 90.6486515 +1 -179.7752646 +1 1 3 2
N 2.28448100 +0 90.4469377 +1 179.7799646 +1 1 2 3
N 2.28448100 +0 89.6272206 +1 -90.1935802 +1 1 2 5
H 1.02159271 +1 112.9327908 +1 132.6110660 +1 6 1 2
H 1.02133590 +1 113.5954898 +1 -119.7096942 +1 6 1 7
H 1.02156260 +1 113.7920855 +1 -13.7425103 +1 5 1 2
H 1.02160976 +1 112.9288249 +1 -119.7356305 +1 5 1 9
H 1.02100271 +1 113.3773631 +1 -73.2609837 +1 4 1 6
H 1.02100815 +1 112.7614476 +1 119.8172761 +1 4 1 11
H 1.02162457 +1 113.7168068 +1 -165.7305003 +1 3 1 2
H 1.02153340 +1 113.6595680 +1 -120.5385261 +1 3 1 13
H 1.02112258 +1 112.7857691 +1 46.3112135 +1 2 1 3
H 1.02087756 +1 113.3206457 +1 -119.7079553 +1 2 1 15
N 2.28448100 +0 90.4845515 +1 -179.9781486 +1 1 2 6
H 1.02136022 +1 113.5371251 +1 165.8998463 +1 17 1 2
H 1.02169618 +1 112.9557031 +1 -119.6860294 +1 17 1 18
H 1.02096481 +1 113.3837241 +1 -120.4375600 +1 2 1 16
H 1.02174394 +1 112.9465611 +1 -119.7139013 +1 3 1 14
H 1.02083229 +1 113.3627200 +1 119.7134428 +1 4 1 12
H 1.02159565 +1 113.6292455 +1 -119.6774078 +1 5 1 10
H 1.02153728 +1 113.5513149 +1 -120.4836352 +1 6 1 8
H 1.02156175 +1 113.5732627 +1 -119.8567122 +1 17 1 19