PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(os(nh3)5h2o)plusplus
7540 [Os(NH3)5H2O]++
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ΔHf: 267.6 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 PULAY SHIFT=80 PM7
[Os(NH3)5H2O]++
H=267.6 HR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.09721633 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.95543760 +1 89.3619004 +1 0.0000000 +0 1 2 0
N 2.09882540 +1 89.2260280 +1 -178.8484993 +1 1 3 2
N 2.12602218 +1 90.3047287 +1 146.4517229 +1 1 2 3
O 4.31728221 +1 88.8343504 +1 -116.3603646 +1 1 2 5
N 2.08151942 +1 90.6815115 +1 -168.6394938 +1 1 2 6
H 1.04350976 +1 116.5543121 +1 -167.3730702 +1 2 1 3
H 1.04440834 +1 115.0555406 +1 119.0752122 +1 2 1 8
H 1.04560818 +1 115.6900411 +1 120.3736021 +1 2 1 9
H 1.06276106 +1 118.0513130 +1 -27.1471902 +1 3 1 2
H 1.06165380 +1 117.9391155 +1 -121.3286122 +1 3 1 11
H 1.08721493 +1 114.3628345 +1 -119.7329775 +1 3 1 12
H 1.04335331 +1 116.3389596 +1 -57.4801914 +1 4 1 7
H 1.04517133 +1 115.6615055 +1 120.5311164 +1 4 1 14
H 1.04391415 +1 115.1166706 +1 120.4957788 +1 4 1 15
H 1.04713758 +1 118.3748811 +1 29.1358866 +1 5 1 2
H 1.04707450 +1 118.3306662 +1 123.8578828 +1 5 1 17
H 1.04523285 +1 110.7106167 +1 118.0811054 +1 5 1 18
H 1.05041179 +1 118.0852002 +1 -153.0031942 +1 7 1 2
H 1.05087824 +1 118.2519701 +1 123.1643892 +1 7 1 20
H 1.04914758 +1 111.7263019 +1 118.4605137 +1 7 1 21
H 0.96527369 +1 117.9805753 +1 43.1506763 +1 6 1 2
H 0.96675342 +1 131.3190961 +1 148.2249804 +1 6 1 23