Accuracy
re(ii)(nh3)6
7420 Re(II)(NH3)6
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Geometry predicted using PM7
ΔHf: 368.9 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 UHF SEXTET RELSCF=100 PM7
Re(II)(NH3)6
H=368.9 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.22161623 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.48513723 +1 90.6828957 +1 0.0000000 +0 1 2 0
N 2.22259875 +1 89.2706209 +1 179.8702201 +1 1 3 2
N 2.48797686 +1 90.6144876 +1 -179.5006485 +1 1 2 3
N 2.49173576 +1 88.6598545 +1 -90.8498373 +1 1 2 5
H 1.01414889 +1 112.1469864 +1 60.1912012 +1 6 1 2
H 1.01405731 +1 112.4640588 +1 -120.0410976 +1 6 1 7
H 1.01359505 +1 112.9875111 +1 32.1037347 +1 5 1 2
H 1.01442230 +1 111.5721161 +1 -119.8851409 +1 5 1 9
H 1.02122756 +1 111.9624439 +1 -34.6660804 +1 4 1 3
H 1.02136988 +1 112.0821262 +1 119.9689960 +1 4 1 11
H 1.01368927 +1 112.7078794 +1 -142.3567235 +1 3 1 2
H 1.01430831 +1 111.6641390 +1 -119.7514357 +1 3 1 13
H 1.02112226 +1 112.0714797 +1 34.6566668 +1 2 1 3
H 1.02148658 +1 111.9081132 +1 -120.0049842 +1 2 1 15
N 2.47905356 +1 89.1159676 +1 -179.2470490 +1 1 2 6
H 1.01353053 +1 112.6426774 +1 164.7587698 +1 17 1 2
H 1.01379484 +1 112.6705233 +1 -120.0979260 +1 17 1 18
H 1.02129364 +1 112.0083301 +1 -119.9472872 +1 2 1 16
H 1.01344463 +1 113.0248917 +1 -119.9157783 +1 3 1 14
H 1.02129930 +1 112.0174927 +1 120.0305446 +1 4 1 12
H 1.01362277 +1 112.9269224 +1 -119.7341795 +1 5 1 10
H 1.01353308 +1 112.8700068 +1 -120.1244690 +1 6 1 8
H 1.01423803 +1 111.9787919 +1 -120.0965778 +1 17 1 19