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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 Dimethyl niobium bromide <Nb-C> <><> <Nb-Br> <C-Nb-Br> GR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 2.12787200 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 2.19336831 +1 120.0263340 +1 0.0000000 +0 1 2 0 0.0000 Br 2.46389300 +1 118.9829300 +1 178.6813047 +1 1 2 3 0.0000 H 1.08958163 +1 109.5218003 +1 -177.2011473 +1 2 1 3 0.0000 H 1.09238947 +1 106.5636114 +1 120.4209468 +1 2 1 5 0.0000 H 1.09241995 +1 106.5624727 +1 119.1196986 +1 2 1 6 0.0000 H 1.08982002 +1 109.6096101 +1 177.4969010 +1 3 1 2 0.0000 H 1.09291098 +1 106.4800613 +1 120.4362443 +1 3 1 8 0.0000 H 1.09268414 +1 106.6283526 +1 119.0942708 +1 3 1 9 0.0000