PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(h2o)6
5424 In(III)(H2O)6
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ΔHf: 382.7 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=3 PM7
In(III)(H2O)6
H=382.7 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.18972391 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18974822 +1 89.8301730 +1 0.0000000 +0 1 2 0
O 2.18998347 +1 90.0151479 +1 89.9321037 +1 1 2 3
O 2.18973390 +1 90.1187041 +1 89.8571816 +1 1 2 4
O 2.18948535 +1 89.9691190 +1 90.0749574 +1 1 2 5
O 2.18977374 +1 89.6951885 +1 -179.9927236 +1 1 6 2
H 0.98897440 +1 127.0956729 +1 0.0611948 +1 2 1 3
H 0.98889546 +1 127.1424855 +1 179.9203813 +1 2 1 8
H 0.98891379 +1 127.1765764 +1 0.6389862 +1 7 1 3
H 0.98893200 +1 127.0698120 +1 178.7487863 +1 7 1 10
H 0.98897635 +1 127.0937559 +1 0.0022385 +1 4 1 2
H 0.98886904 +1 127.1700704 +1 -179.9128888 +1 4 1 12
H 0.98894507 +1 127.0681186 +1 179.9185964 +1 6 1 2
H 0.98891450 +1 127.1595704 +1 -179.9259753 +1 6 1 14
H 0.98889666 +1 127.1251797 +1 90.2287122 +1 3 1 2
H 0.98899920 +1 127.1158188 +1 179.3851373 +1 3 1 16
H 0.98894467 +1 127.1243424 +1 89.9172266 +1 5 1 2
H 0.98886838 +1 127.1243463 +1 -179.6538265 +1 5 1 18