Accuracy
Re(VI)(Me)4O (MOTVIA)
7423 Re(VI)(Me)4O (MOTVIA)
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Geometry predicted using PM7
ΔHf: 59.1 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 PM7
Re(VI)(Me)4O (MOTVIA)
H=59.1 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.69155997 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.04821718 +1 112.6981844 +1 0.0000000 +0 1 2 0
C 2.04818861 +1 112.7213156 +1 -89.9869437 +1 1 2 3
H 1.08557724 +1 112.2024046 +1 -179.6869339 +1 3 1 2
H 1.08842866 +1 112.2062877 +1 -120.4795793 +1 3 1 5
H 1.08830301 +1 112.1377478 +1 -118.9408229 +1 3 1 6
H 1.08560840 +1 112.1722791 +1 179.5867720 +1 4 1 2
H 1.08849740 +1 112.1228158 +1 -120.3956655 +1 4 1 8
H 1.08820338 +1 112.2554659 +1 -118.9671284 +1 4 1 9
C 2.04816317 +1 112.6787958 +1 -90.0216462 +1 1 2 4
H 1.08557719 +1 112.1981203 +1 -179.9654077 +1 11 1 2
H 1.08842778 +1 112.1927327 +1 -120.4747096 +1 11 1 12
H 1.08824435 +1 112.1643780 +1 -118.9339053 +1 11 1 13
C 2.04815168 +1 112.6999868 +1 -89.9819497 +1 1 2 11
H 1.08561474 +1 112.1646038 +1 179.7342401 +1 15 1 2
H 1.08846080 +1 112.1296116 +1 -120.3892642 +1 15 1 16
H 1.08819697 +1 112.2619546 +1 -118.9599693 +1 15 1 17