PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(plusplus)(h2o)4(h2s)2
2279 Mg(II)(H2O)4(H2S)2
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ΔHf: 69.0 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 PM7
Mg(II)(H2O)4(H2S)2
H=69.0 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.22967303 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.31178208 +1 96.2686990 +1 0.0000000 +0 1 2 0
O 2.17570669 +1 163.0135738 +1 -93.0530241 +1 1 2 3
O 2.32296649 +1 99.5920158 +1 86.2574791 +1 1 2 3
S 2.31914403 +1 82.4824471 +1 84.4363191 +1 1 2 5
O 2.24281895 +1 89.0139442 +1 95.0130760 +1 1 2 6
H 0.97473169 +1 120.7268396 +1 81.4518506 +1 2 1 3
H 0.97321546 +1 124.9431612 +1 -140.2539862 +1 2 1 8
H 1.34443679 +1 103.7602768 +1 95.1409516 +1 3 1 2
H 1.34713868 +1 103.0134514 +1 101.5701307 +1 3 1 10
H 0.97264546 +1 126.6313803 +1 -137.3758564 +1 4 1 2
H 0.97885809 +1 114.9938537 +1 134.1985859 +1 4 1 12
H 0.97100516 +1 126.0797221 +1 174.0722710 +1 5 1 2
H 0.97016312 +1 128.8423850 +1 -177.5900184 +1 5 1 14
H 1.34442939 +1 104.3463714 +1 -100.6508610 +1 6 1 2
H 1.34645050 +1 103.7169757 +1 102.0754119 +1 6 1 16
H 0.97012058 +1 125.4106686 +1 -87.3670412 +1 7 1 2
H 0.97001324 +1 126.1678555 +1 157.6386919 +1 7 1 18