|
CHARGE=1 PM7 Sr(II)(H2O)5.Cl H=-265.3 HR=PW91D Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Cl 2.65128224 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 2.18355331 +1 74.5548836 +1 0.0000000 +0 1 2 0 O 2.20634991 +1 72.3284797 +1 79.0392396 +1 1 2 3 O 2.18382136 +1 74.5416537 +1 101.3908459 +1 1 2 4 O 2.20902671 +1 72.4402807 +1 78.9991409 +1 1 2 5 O 2.21341054 +1 107.1991012 +1 179.9386218 +1 1 6 2 H 0.96591801 +1 127.3531481 +1 -75.1566706 +1 7 1 4 H 0.96578770 +1 127.0039055 +1 -179.8923914 +1 7 1 8 H 0.99108336 +1 109.8644666 +1 -1.9394960 +1 4 1 2 H 0.96088655 +1 133.5310487 +1 136.7312105 +1 4 1 10 H 0.96050402 +1 132.8616092 +1 132.6342751 +1 6 1 2 H 0.99081039 +1 110.0339322 +1 -135.8341014 +1 6 1 12 H 0.97009096 +1 118.8498924 +1 97.4080520 +1 3 1 2 H 0.98619908 +1 112.0653860 +1 -120.2903506 +1 3 1 14 H 0.97019550 +1 119.3500059 +1 99.0273090 +1 5 1 2 H 0.98648299 +1 112.1229464 +1 -120.7190328 +1 5 1 16