Accuracy
Mo(VI)O5 (BOWRUA)
4821 Mo(VI)O5 (BOWRUA)
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Geometry predicted using PM7
ΔHf: -228.4 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.
PM7
Mo(VI)O5 (BOWRUA)
H=-228.4 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.70552251 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.71424071 +1 101.2821709 +1 0.0000000 +0 1 2 0
O 1.91297835 +1 104.7294914 +1 -106.1681616 +1 1 2 3
O 2.44813121 +1 149.3327379 +1 -74.4331762 +1 1 2 4
C 1.38238120 +1 130.4120943 +1 -160.0560002 +1 4 1 2
C 1.43083767 +1 106.3816293 +1 118.4471975 +1 5 1 2
H 1.10894266 +1 106.7793845 +1 -132.3215058 +1 6 4 1
H 1.10841781 +1 106.6944707 +1 -118.0866482 +1 6 4 8
H 1.10299342 +1 110.6520123 +1 73.1936999 +1 7 5 1
H 1.10123001 +1 108.1323651 +1 120.8588330 +1 7 5 10
O 1.91214327 +1 104.2174658 +1 -73.3953435 +1 1 2 5
C 1.43091850 +1 106.1170317 +1 123.3932563 +1 5 1 7
C 1.55098849 +1 102.9020653 +1 46.8784618 +1 13 5 1
H 1.10310888 +1 110.5804934 +1 -119.7214316 +1 13 5 14
H 1.10114851 +1 108.1676950 +1 -120.8411085 +1 13 5 15
H 1.10890240 +1 111.1767623 +1 -158.1497908 +1 14 13 5
H 1.10837984 +1 111.6429097 +1 -123.8680682 +1 14 13 17