PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(Fe(II)(CN)6)(4-) 1T1(g)
3328 [Fe(II)(CN)6](4-) 1T1(g)
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For electronic state 1,1,T1G
ΔHf: 88.5 kcal/mol, REF: J. S. Griffith, "The Theory of Transition-Metal Ions", Cambridge University Press, 1961.
CHARGE=-4 SYMMETRY OPEN(6,6) PULAY MECI ALLVECS PM7
[Fe(II)(CN)6](4-) 1T1(g)
H=88.5 HR=GRIFFITH ROOT=1,1,T1G
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.86276484 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.86276484 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 1.86276484 +0 90.0000000 +0 180.0000000 +0 1 2 3
C 1.86276484 +0 180.0000000 +0 0.0000000 +0 1 2 3
C 1.86276484 +0 90.0000000 +0 90.0000000 +0 1 2 3
C 1.86276484 +0 90.0000000 +0 -90.0000000 +0 1 2 3
N 1.19076415 +1 180.0000000 +0 0.0000000 +0 2 1 3
N 1.19076415 +0 180.0000000 +0 0.0000000 +0 4 1 2
N 1.19076415 +0 180.0000000 +0 0.0000000 +0 5 1 3
N 1.19076415 +0 180.0000000 +0 0.0000000 +0 6 1 3
N 1.19076415 +0 180.0000000 +0 0.0000000 +0 7 1 3
N 1.19076415 +0 180.0000000 +0 0.0000000 +0 3 1 2