Accuracy
mg(plusplus)(h2o)4(h2s)2r
2279 Mg(II)(H2O)4(H2S)2 (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.
CHARGE=2 PM7
Mg(II)(H2O)4(H2S)2
<Mg-O> <Mg-S> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.13404100 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.72349000 +1 81.0252912 +1 0.0000000 +0 1 2 0
O 2.17191000 +1 162.3362900 +1 -72.3621115 +1 1 2 3
O 2.21581409 +1 96.4130019 +1 88.0106986 +1 1 2 3
S 2.31140631 +1 101.1640114 +1 87.6195653 +1 1 2 5
O 2.20497757 +1 87.6376020 +1 97.7792879 +1 1 2 6
H 0.97355884 +1 121.0191225 +1 90.0860944 +1 2 1 3
H 0.97226442 +1 125.0284103 +1 143.2743890 +1 2 1 8
H 1.34342740 +1 103.5561431 +1 16.3362741 +1 3 1 2
H 1.34152711 +1 106.3003927 +1 102.6293530 +1 3 1 10
H 0.97182815 +1 127.4038083 +1 123.6408317 +1 4 1 2
H 0.97857618 +1 115.0536043 +1 -136.0270728 +1 4 1 12
H 0.97108325 +1 126.1710185 +1 -163.1827680 +1 5 1 2
H 0.97133361 +1 125.2943650 +1 157.3404430 +1 5 1 14
H 1.34719628 +1 102.5053401 +1 165.9918485 +1 6 1 2
H 1.34496010 +1 103.2836165 +1 101.3361058 +1 6 1 16
H 0.96942221 +1 126.0038765 +1 -73.9455586 +1 7 1 2
H 0.97049530 +1 124.9315788 +1 157.2404530 +1 7 1 18