PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus)(h2o)5.i
5893 Ca(++)(H2O)5.I
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ΔHf: -236.1 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=1 PM7
Ca(++)(H2O)5.I
H=-236.1 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.31357165 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.31801243 +1 92.7163374 +1 0.0000000 +0 1 2 0
O 2.35237509 +1 173.4184675 +1 140.7284183 +1 1 2 3
I 2.78215003 +1 88.0482917 +1 -49.1689586 +1 1 2 4
O 2.32662257 +1 101.1740445 +1 95.5826878 +1 1 2 5
O 2.28181731 +1 89.3673108 +1 72.6449412 +1 1 2 6
H 0.96889863 +1 131.9400079 +1 91.6346723 +1 2 1 3
H 0.97834193 +1 123.9710316 +1 -178.4874996 +1 2 1 8
H 0.96872650 +1 133.4765103 +1 -103.4640780 +1 3 1 2
H 0.97856506 +1 122.6066699 +1 -176.7123079 +1 3 1 10
H 0.97051016 +1 130.3244266 +1 157.3487993 +1 4 1 2
H 0.97921189 +1 121.9830682 +1 153.0381995 +1 4 1 12
H 0.97639735 +1 120.7913746 +1 -170.4561541 +1 6 1 2
H 0.97582814 +1 125.4740526 +1 138.9338820 +1 6 1 14
H 0.97583245 +1 121.5431199 +1 -101.0969103 +1 7 1 2
H 0.96824422 +1 133.7336815 +1 176.1633824 +1 7 1 16