Accuracy
ca(plusplus)(h2o)5.ohr
2752 Ca(++)(H2O)5.OH (Geo)
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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.OH
<Ca-O(H2)> <><> <><><> <Ca-O(H)> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.45095400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.30342654 +1 99.4776156 +1 0.0000000 +0 1 2 0
O 2.30116413 +1 146.3293598 +1 149.2830663 +1 1 2 3
O 2.17087600 +1 114.9128516 +1 -81.7309739 +1 1 2 4
O 2.25037391 +1 82.7491968 +1 119.8067343 +1 1 2 5
O 2.26273697 +1 95.8655571 +1 100.4995711 +1 1 2 6
H 0.96660429 +1 127.2127491 +1 76.9971109 +1 2 1 3
H 0.96806503 +1 125.9328764 +1 -160.4897571 +1 2 1 8
H 0.96341396 +1 128.4731590 +1 9.0954657 +1 3 1 2
H 1.02408408 +1 98.6677137 +1 113.7486232 +1 3 1 10
H 0.96278827 +1 128.8835145 +1 154.1994441 +1 4 1 2
H 1.03366083 +1 96.8964874 +1 112.6993163 +1 4 1 12
H 0.91432218 +1 133.7375289 +1 26.2582745 +1 5 1 2
H 0.98065432 +1 118.1648427 +1 -154.3361553 +1 6 1 2
H 0.96760017 +1 130.8409783 +1 147.7547760 +1 6 1 15
H 0.96800558 +1 131.4932185 +1 -103.2082451 +1 7 1 2
H 0.97909738 +1 118.7217356 +1 -150.5263300 +1 7 1 17