Accuracy
H3Fe(III)(Ox)3r
3388 H3Fe(III)(Ox)3 (Geo)
(Previous)
(Back)
(Next)
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.
RELSCF=100 SHIFT=20 UHF SEXTET PM7
H3Fe(III)(Ox)3
<Fe-O> <Fe-O> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92019400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.02638600 +1 82.9835241 +1 0.0000000 +0 1 2 0
O 1.85849869 +1 89.8499246 +1 -73.9043766 +1 1 2 3
O 1.83270831 +1 86.5532942 +1 -177.2255160 +1 1 4 2
O 1.86630704 +1 94.2589320 +1 141.1067314 +1 1 2 3
O 2.26772881 +1 73.7338947 +1 -72.4791720 +1 1 2 6
C 1.30879637 +1 116.6825204 +1 7.0989484 +1 2 1 3
C 1.23903083 +1 110.8524334 +1 -6.8763144 +1 3 1 2
C 1.35678963 +1 115.3128736 +1 175.1199164 +1 4 1 2
C 1.34498628 +1 112.8845083 +1 150.2509362 +1 5 1 6
C 1.32088953 +1 128.9903860 +1 -75.3917959 +1 6 1 2
C 1.22678491 +1 111.0912508 +1 102.4266706 +1 7 1 2
O 1.18522045 +1 126.1139489 +1 -177.1065936 +1 12 6 1
O 1.31399927 +1 124.2116641 +1 177.3038456 +1 13 7 1
O 1.19335573 +1 122.5753094 +1 -179.1301057 +1 10 4 1
O 1.32782337 +1 113.7880664 +1 -159.3095009 +1 11 5 1
O 1.19267480 +1 128.1595732 +1 176.0289809 +1 8 2 1
O 1.31876606 +1 120.1936458 +1 -175.7089031 +1 9 3 1
H 1.00781373 +1 114.0288335 +1 -0.4119322 +1 15 13 7
H 1.00372910 +1 111.3180098 +1 166.1258763 +1 17 11 5
H 1.01288209 +1 112.4723801 +1 178.7073046 +1 19 9 3