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DHf: -294.0 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.
SHIFT=80 UHF PULAY Fe(II)(H2O)4(OH)2 H=-294.0 HR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 1.65287580 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 3.11029275 +1 48.0510406 +1 0.0000000 +0 1 2 0 0.0000 O 3.12025662 +1 47.7987268 +1 114.7481906 +1 1 2 3 0.0000 O 3.11426125 +1 132.3874760 +1 62.3687273 +1 1 2 4 0.0000 O 3.12887354 +1 131.9893229 +1 115.8887192 +1 1 2 5 0.0000 O 1.65302076 +1 47.8578497 +1 -179.8165464 +1 1 6 2 0.0000 H 0.95799974 +1 174.0879169 +1 -59.0086938 +1 2 1 3 0.0000 H 0.95808091 +1 174.5467282 +1 132.0935539 +1 7 1 4 0.0000 H 0.94781535 +1 142.3470252 +1 -133.5819969 +1 4 1 2 0.0000 H 0.98844844 +1 42.9762477 +1 -0.3051381 +1 4 1 7 0.0000 H 0.94789012 +1 144.8800651 +1 -32.1259198 +1 6 1 2 0.0000 H 0.99059909 +1 40.9781978 +1 -47.1193214 +1 6 1 3 0.0000 H 0.94697868 +1 148.0941516 +1 -167.1488930 +1 3 1 2 0.0000 H 0.98977884 +1 42.2417190 +1 -20.4706402 +1 3 1 14 0.0000 H 0.94797294 +1 146.0008990 +1 39.2298726 +1 5 1 2 0.0000 H 0.98849226 +1 43.5067280 +1 -177.5261956 +1 5 1 7 0.0000