PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Fe(II)(H2O)5.OHr
3373 Fe(II)(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.
UHF CHARGE=1 PM7
Fe(II)(H2O)5.OH
<Fe-O(H)> <Fe-O> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94839900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.04879400 +1 71.9179377 +1 0.0000000 +0 1 2 0
O 2.16645743 +1 109.6286958 +1 109.1307470 +1 1 2 3
O 2.15133319 +1 108.7165808 +1 78.7151259 +1 1 2 4
O 2.11264139 +1 73.3768160 +1 89.5348783 +1 1 2 5
O 2.12986054 +1 178.2182178 +1 -2.5377326 +1 1 2 6
H 0.93236854 +1 122.5347556 +1 -135.1676633 +1 2 1 3
H 0.99361015 +1 110.0569159 +1 -66.4494206 +1 7 1 2
H 0.98285022 +1 112.1626132 +1 115.5632450 +1 7 1 9
H 0.97741007 +1 114.9726193 +1 -32.9445717 +1 4 1 2
H 0.98434270 +1 114.5135831 +1 -122.2752298 +1 4 1 11
H 0.98891159 +1 110.8273461 +1 94.4612196 +1 6 1 2
H 1.01143068 +1 103.5249260 +1 -109.1843727 +1 6 1 13
H 0.98067127 +1 115.8757536 +1 116.8564356 +1 3 1 2
H 1.03006591 +1 103.2811194 +1 -112.3843931 +1 3 1 15
H 0.98484446 +1 108.5429080 +1 42.0208999 +1 5 1 2
H 0.98673044 +1 111.3939325 +1 -115.0306473 +1 5 1 17