Accuracy
sc(ii)(h2o)6
2817 Sc(II)(H2O)6
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Geometry predicted using PM7
ΔHf: -40.9 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.
CHARGE=2 OPEN(1,3) SYMMETRY MECI ALLVECS PM7
Sc(II)(H2O)6
H=-40.9 HR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.24730696 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.24730696 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.24730696 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.24730696 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.24730696 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.24730696 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 1.03629448 +1 127.2955273 +1 0.0000000 +0 2 1 3
H 1.03629448 +0 127.2955273 +0 180.0000000 +0 2 1 3
H 1.03629448 +0 127.2955273 +0 0.0000000 +0 7 1 3
H 1.03629448 +0 127.2955273 +0 180.0000000 +0 7 1 3
H 1.03629448 +0 127.2955273 +0 90.0000000 +0 4 1 3
H 1.03629448 +0 127.2955273 +0 -90.0000000 +0 4 1 3
H 1.03629448 +0 127.2955273 +0 90.0000000 +0 6 1 3
H 1.03629448 +0 127.2955273 +0 -90.0000000 +0 6 1 3
H 1.03629448 +0 127.2955273 +0 90.0000000 +0 3 1 2
H 1.03629448 +0 127.2955273 +0 -90.0000000 +0 3 1 2
H 1.03629448 +0 127.2955273 +0 90.0000000 +0 5 1 2
H 1.03629448 +0 127.2955273 +0 -90.0000000 +0 5 1 2
2 1 3 4 5 6 7
8 1 9 10 11 12 13 14 15 16 17 18
8 1 19
8 2 9 10 11 12 13 14 15 16 17 18
8 2 19