PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru(ii)(nh3)6
5018 Ru(II)(NH3)6
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ΔHf: 264.2 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.
UHF CHARGE=2 PM7
Ru(II)(NH3)6
H=264.2 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.38427021 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.38350721 +1 89.7808577 +1 0.0000000 +0 1 2 0
N 2.38470661 +1 90.2087598 +1 -179.9762181 +1 1 3 2
N 2.38514120 +1 90.3752025 +1 -179.9724198 +1 1 2 3
N 2.38437887 +1 89.6876935 +1 -89.7080610 +1 1 2 5
H 1.00332595 +1 110.3885021 +1 69.4506796 +1 6 1 2
H 1.00328546 +1 110.6299366 +1 -119.7499682 +1 6 1 7
H 1.00318704 +1 111.1418397 +1 9.1973009 +1 5 1 2
H 1.00322647 +1 110.9061970 +1 -120.5313726 +1 5 1 9
H 1.00308668 +1 111.2406750 +1 100.1924396 +1 4 1 5
H 1.00342650 +1 110.1556657 +1 119.9855939 +1 4 1 11
H 1.00337774 +1 110.0024778 +1 -139.8963605 +1 3 1 2
H 1.00316170 +1 110.8012325 +1 -119.6927221 +1 3 1 13
H 1.00318608 +1 110.8041791 +1 68.2815822 +1 2 1 3
H 1.00335608 +1 110.2624782 +1 -119.9300810 +1 2 1 15
N 2.38455307 +1 90.2633416 +1 179.8068181 +1 1 2 6
H 1.00306286 +1 111.3976943 +1 175.4623496 +1 17 1 2
H 1.00332754 +1 110.3591076 +1 -120.2266479 +1 17 1 18
H 1.00318294 +1 110.8713293 +1 -119.8280969 +1 2 1 16
H 1.00313033 +1 111.0128484 +1 -120.4212334 +1 3 1 14
H 1.00329025 +1 110.5412993 +1 119.6820262 +1 4 1 12
H 1.00350240 +1 109.8786208 +1 -119.6722412 +1 5 1 10
H 1.00316062 +1 110.8844218 +1 -120.2081529 +1 6 1 8
H 1.00343528 +1 110.1639912 +1 -119.5582771 +1 17 1 19