PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
os(ii)(nh3)6r
7536 Os(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 QUINTET UHF PM7
Os(II)(NH3)6
<Os-N> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.21618600 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 12.21145161 +1 173.5373694 +1 0.0000000 +0 1 2 0
N 1.74260465 +1 4.4478166 +1 170.0940759 +1 1 3 2
N 4.62522701 +1 31.5924666 +1 -160.1046133 +1 1 2 3
N 4.60087472 +1 32.2224595 +1 -134.7840807 +1 1 2 5
H 1.00564196 +1 103.2115329 +1 112.6373997 +1 6 1 2
H 1.00575455 +1 128.9296000 +1 -126.3250813 +1 6 1 7
H 1.00490917 +1 107.0638757 +1 91.1884078 +1 5 1 2
H 1.00490585 +1 125.4339182 +1 -128.1914096 +1 5 1 9
H 1.05338870 +1 126.1527520 +1 -99.4779497 +1 4 1 6
H 10.08373302 +1 179.9961510 +1 32.4084365 +1 4 1 11
H 1.67428939 +1 175.1626967 +1 177.2110743 +1 3 1 2
H 1.00981948 +1 69.0110801 +1 -110.1781291 +1 3 1 13
H 1.06371920 +1 116.5956548 +1 -70.1254201 +1 2 1 3
H 1.06405038 +1 116.5198056 +1 -122.5546062 +1 2 1 15
N 14.97504146 +1 174.7122427 +1 -62.4620187 +1 1 2 6
H 1.02283968 +1 101.9956413 +1 130.1590539 +1 17 1 2
H 1.02171804 +1 117.1222556 +1 -118.6925290 +1 17 1 18
H 1.03553083 +1 113.0630914 +1 -118.2450897 +1 2 1 16
H 1.00978428 +1 72.8700441 +1 -117.0991451 +1 3 1 14
H 1.05394126 +1 126.4690510 +1 132.1508812 +1 4 1 12
H 1.00357027 +1 97.8525664 +1 -119.8576821 +1 5 1 10
H 1.00361504 +1 98.7291191 +1 -122.3898194 +1 6 1 8
H 1.02163207 +1 109.5069162 +1 -125.5251242 +1 17 1 19