PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(Fe(II)(CN)6)(4-)
3330 [Fe(II)(CN)6](4-)
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ΔHf: 484.5 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.
CHARGE=-4 PM7
[Fe(II)(CN)6](4-)
H=484.5 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.90815479 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.18301025 +1 179.9890251 +1 0.0000000 +0 2 1 0
C 1.90817900 +1 179.9419164 +1 13.4071491 +1 1 2 3
N 1.18301526 +1 179.9965778 +1 173.8926188 +1 4 1 2
C 1.90815816 +1 90.0167625 +1 -123.1650570 +1 1 2 5
N 1.18298726 +1 135.0147612 +1 179.9535861 +1 6 2 1
C 1.90817729 +1 89.9864544 +1 -179.9722409 +1 1 2 6
N 1.18301167 +1 134.9973464 +1 -179.9489465 +1 8 2 1
C 1.90813991 +1 90.0215271 +1 89.9910450 +1 1 2 8
N 1.18300192 +1 135.0109665 +1 -179.9727810 +1 10 2 1
C 1.90820925 +1 89.9807331 +1 179.9798801 +1 1 2 10
N 1.18303607 +1 134.9974750 +1 179.9579368 +1 12 2 1