PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(os(nh3)5h2o)plusplus r
7539 [Os(NH3)5H2O]++ (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 PM7
[Os(NH3)5H2O]++
<> <><> <><><> <><><> <Os-O> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.03827563 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.15992145 +1 89.7297882 +1 0.0000000 +0 1 2 0
N 2.14517260 +1 90.6061770 +1 -171.7454948 +1 1 3 2
N 2.03282629 +1 89.0987365 +1 172.7783480 +1 1 2 3
O 2.29845900 +1 74.0749715 +1 -75.4003946 +1 1 2 5
N 2.03573488 +1 107.9442398 +1 -175.9042159 +1 1 2 6
H 1.04904332 +1 116.7961449 +1 138.4954518 +1 2 1 3
H 1.05706570 +1 114.8873648 +1 120.8556033 +1 2 1 8
H 1.04859825 +1 116.2880443 +1 118.3108329 +1 2 1 9
H 1.04046536 +1 116.7520313 +1 -23.1004255 +1 3 1 2
H 1.04115267 +1 118.4263965 +1 -123.3683308 +1 3 1 11
H 1.03922807 +1 111.1622289 +1 -118.5470378 +1 3 1 12
H 1.04195898 +1 116.6858536 +1 -86.8585733 +1 4 1 7
H 1.04408109 +1 118.7587484 +1 122.9675457 +1 4 1 14
H 1.04079016 +1 111.2535861 +1 118.9180399 +1 4 1 15
H 1.05032041 +1 116.4657949 +1 51.8673150 +1 5 1 2
H 1.05063678 +1 116.2395170 +1 120.5469274 +1 5 1 17
H 1.05717923 +1 115.8885613 +1 118.5729311 +1 5 1 18
H 1.06049641 +1 118.9591771 +1 169.8091400 +1 7 1 2
H 1.05057102 +1 113.4768510 +1 119.9241588 +1 7 1 20
H 1.05389599 +1 116.8936410 +1 118.2672721 +1 7 1 21
H 0.98301743 +1 134.3409343 +1 75.1262017 +1 6 1 2
H 0.98023975 +1 122.6339133 +1 171.0887037 +1 6 1 23