PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl tantalum(v) oxide dihydroxider
7282 Methyl tantalum(V) oxide dihydroxide (Geo)
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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.
SHIFT=80 PULAY PM7
Methyl tantalum(V) oxide dihydroxide
<Ta-C> <Ta=O><> <Ta-O> GR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.15540300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.67127900 +1 94.9899451 +1 0.0000000 +0 1 2 0
O 1.91085200 +1 99.5229784 +1 106.3836926 +1 1 2 3
O 1.89249795 +1 98.8645274 +1 146.7152215 +1 1 2 4
H 1.11133498 +1 104.5148666 +1 59.6763641 +1 2 1 3
H 1.10651062 +1 106.7008589 +1 120.2225625 +1 2 1 6
H 1.11137629 +1 104.4348034 +1 120.2394351 +1 2 1 7
H 0.93476563 +1 176.7088757 +1 -79.6146320 +1 4 1 2
H 0.93604024 +1 172.5763879 +1 119.5900013 +1 5 1 2