Accuracy
sc(iii)(h2o)6r
2816 Sc(III)(H2O)6 (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.
ALLVECS CHARGE=3 SYMMETRY PM7
Sc(III)(H2O)6
<Sc-O> GR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.15300000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.15300000 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.15300000 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.15300000 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.15300000 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.15300000 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 1.00111060 +1 127.7804515 +1 0.0000000 +0 2 1 3
H 1.00111060 +0 127.7804515 +0 180.0000000 +0 2 1 3
H 1.00111060 +0 127.7804515 +0 0.0000000 +0 7 1 3
H 1.00111060 +0 127.7804515 +0 180.0000000 +0 7 1 3
H 1.00111060 +0 127.7804515 +0 90.0000000 +0 4 1 3
H 1.00111060 +0 127.7804515 +0 -90.0000000 +0 4 1 3
H 1.00111060 +0 127.7804515 +0 90.0000000 +0 6 1 3
H 1.00111060 +0 127.7804515 +0 -90.0000000 +0 6 1 3
H 1.00111060 +0 127.7804515 +0 90.0000000 +0 3 1 2
H 1.00111060 +0 127.7804515 +0 -90.0000000 +0 3 1 2
H 1.00111060 +0 127.7804515 +0 90.0000000 +0 5 1 2
H 1.00111060 +0 127.7804515 +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