Back to Features of PM6
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REF: Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, and D. A. Ramsay, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 21, Springer, Berlin (1992).
PULAY SHIFT=80 SYMMETRY Molybdenum hexacarbonyl <Mo-C> GR=HIKL1992 Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 2.06300000 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 2.08224526 +0 90.0000000 +0 0.0000000 +0 1 2 0 0.0000 C 2.08224526 +0 90.0000000 +0 180.0000000 +0 1 2 3 0.0000 C 2.08224526 +0 180.0000000 +0 0.0000000 +0 1 2 3 0.0000 C 2.08224526 +0 90.0000000 +0 90.0000000 +0 1 2 3 0.0000 C 2.08224526 +0 90.0000000 +0 -90.0000000 +0 1 2 3 0.0000 O 1.16434919 +1 180.0000000 +0 0.0000000 +0 2 1 3 0.0000 O 1.16434919 +0 180.0000000 +0 0.0000000 +0 4 1 2 0.0000 O 1.16434919 +0 180.0000000 +0 0.0000000 +0 5 1 3 0.0000 O 1.16434919 +0 180.0000000 +0 0.0000000 +0 6 1 3 0.0000 O 1.16434919 +0 180.0000000 +0 0.0000000 +0 7 1 3 0.0000 O 1.16434919 +0 180.0000000 +0 0.0000000 +0 3 1 2 0.0000