PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Fe(III)(CN)6(3-)
3327 Fe(III)(CN)6(3-)
(Previous)
(Back)
(Next)
ΔHf: 289.0 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.
CHARGE=-3 OPEN(5,3) PULAY SYMMETRY PM7
Fe(III)(CN)6(3-)
H=289.0 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.91381457 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.91381457 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 1.91381457 +0 90.0000000 +0 180.0000000 +0 1 2 3
C 1.91381457 +0 180.0000000 +0 0.0000000 +0 1 2 3
C 1.91381457 +0 90.0000000 +0 90.0000000 +0 1 2 3
C 1.91381457 +0 90.0000000 +0 -90.0000000 +0 1 2 3
N 1.16935868 +1 180.0000000 +0 0.0000000 +0 2 1 3
N 1.16935868 +0 180.0000000 +0 0.0000000 +0 4 1 2
N 1.16935868 +0 180.0000000 +0 0.0000000 +0 5 1 3
N 1.16935868 +0 180.0000000 +0 0.0000000 +0 6 1 3
N 1.16935868 +0 180.0000000 +0 0.0000000 +0 7 1 3
N 1.16935868 +0 180.0000000 +0 0.0000000 +0 3 1 2