PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)(h2o)5.ohr
1773 Mg(II)(H2O)5.OH (Geo)
(Previous)
(Back)
(Next)
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=1 PM7
Mg(II)(H2O)5.OH
<Mg-O(H2)> <><> <><><> <><><> <><><> <Mg-O(H)> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.11200900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.17435219 +1 75.5270950 +1 0.0000000 +0 1 2 0
O 2.14272952 +1 78.8715062 +1 128.9612890 +1 1 2 3
O 2.15529636 +1 76.3414355 +1 78.2293675 +1 1 2 4
O 2.16442394 +1 129.1345329 +1 56.0073317 +1 1 2 5
O 1.98019700 +1 146.0366254 +1 117.8478848 +1 1 2 6
H 0.98229105 +1 109.3758765 +1 22.3575046 +1 2 1 3
H 0.98198426 +1 108.7893878 +1 113.7822052 +1 2 1 8
H 0.91835283 +1 123.3460284 +1 103.8766572 +1 7 1 2
H 0.97780134 +1 109.9750157 +1 -17.0448382 +1 4 1 2
H 0.97388003 +1 114.1043298 +1 -117.9892075 +1 4 1 11
H 1.03513375 +1 90.1199106 +1 160.3676893 +1 6 1 2
H 0.97047719 +1 111.0699516 +1 -102.9682921 +1 6 1 13
H 0.97421361 +1 108.8754974 +1 82.5941046 +1 3 1 2
H 1.01838013 +1 93.2062699 +1 102.4740832 +1 3 1 15
H 0.98623301 +1 106.1500977 +1 141.3935036 +1 5 1 2
H 0.97878631 +1 108.3254940 +1 111.3368416 +1 5 1 17