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DHf: -162.2 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.
UHF SHIFT=80 CHARGE=1 PULAY Fe(II)(H2O)5.OH H=-162.2 HR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 1.82596581 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.16712186 +1 64.4369445 +1 0.0000000 +0 1 2 0 0.0000 O 1.96566923 +1 121.4418202 +1 101.3108161 +1 1 2 3 0.0000 O 1.97997312 +1 120.8667451 +1 82.4884808 +1 1 2 4 0.0000 O 2.16390668 +1 64.3688468 +1 101.5996590 +1 1 2 5 0.0000 O 2.09060824 +1 169.6899087 +1 34.5409191 +1 1 2 6 0.0000 H 0.90800171 +1 162.7079741 +1 -141.9098863 +1 2 1 3 0.0000 H 0.98798198 +1 94.1043494 +1 -10.3962575 +1 7 1 2 0.0000 H 0.96045118 +1 145.7513674 +1 128.8686330 +1 7 1 9 0.0000 H 1.12463706 +1 49.7607867 +1 -22.5480096 +1 4 1 2 0.0000 H 0.94234510 +1 154.2020092 +1 27.7484917 +1 4 1 11 0.0000 H 0.96375816 +1 138.7812136 +1 -26.3457800 +1 6 1 2 0.0000 H 0.96895832 +1 105.8424965 +1 -141.7236643 +1 6 1 13 0.0000 H 0.97122328 +1 102.7277486 +1 172.0996784 +1 3 1 2 0.0000 H 0.96347667 +1 139.5505482 +1 -136.3967396 +1 3 1 15 0.0000 H 1.09077330 +1 54.5248899 +1 23.7622939 +1 5 1 2 0.0000 H 0.94088796 +1 162.0686317 +1 -3.0867303 +1 5 1 17 0.0000