|
|
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 <Fe-O(H)> <Fe-O> GR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 1.94839900 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.04879400 +1 64.4992378 +1 0.0000000 +0 1 2 0 0.0000 O 1.95961025 +1 121.7566568 +1 101.5139929 +1 1 2 3 0.0000 O 1.98943675 +1 120.8782922 +1 82.8676543 +1 1 2 4 0.0000 O 2.16535921 +1 64.3204913 +1 100.8453288 +1 1 2 5 0.0000 O 2.08970686 +1 169.5669223 +1 33.3388634 +1 1 2 6 0.0000 H 0.90873692 +1 162.6144872 +1 -140.3667111 +1 2 1 3 0.0000 H 0.98476953 +1 97.4299777 +1 -12.7576154 +1 7 1 2 0.0000 H 0.96064906 +1 145.0980556 +1 134.6478928 +1 7 1 9 0.0000 H 1.13626213 +1 48.3392916 +1 -22.6039633 +1 4 1 2 0.0000 H 0.94068162 +1 154.0489388 +1 17.7935942 +1 4 1 11 0.0000 H 0.96275942 +1 139.0523430 +1 -26.0906431 +1 6 1 2 0.0000 H 0.96774787 +1 106.1341501 +1 -143.3246767 +1 6 1 13 0.0000 H 0.97244576 +1 101.5140366 +1 173.7004491 +1 3 1 2 0.0000 H 0.96336123 +1 139.9758472 +1 -134.3524315 +1 3 1 15 0.0000 H 1.08047383 +1 55.9043727 +1 27.6770047 +1 5 1 2 0.0000 H 0.94473057 +1 154.0832068 +1 -54.7195227 +1 5 1 17 0.0000