PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl niobium iodide
5971 Dimethyl niobium iodide
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ΔHf: 68.6 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.
SHIFT=80 PM7
Dimethyl niobium iodide
H=68.6 HR=PW91D
Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.06303728 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.06380830 +1 105.0991313 +1 0.0000000 +0 1 2 0
I 2.70895842 +1 110.0881445 +1 118.7754416 +1 1 2 3
H 1.12793326 +1 111.2356106 +1 -128.5726970 +1 2 1 3
H 1.12168954 +1 113.7059293 +1 117.9967548 +1 2 1 5
H 1.12308952 +1 113.6309923 +1 121.8796266 +1 2 1 6
H 1.12708290 +1 111.4398346 +1 128.5340414 +1 3 1 2
H 1.12345193 +1 113.4322642 +1 120.1071660 +1 3 1 8
H 1.12167894 +1 113.5856149 +1 121.5457694 +1 3 1 9