Accuracy
Ru(III)N6(3plus) (NEFYAY)
5019 Ru(III)N6(3+) (NEFYAY)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: 629.6 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 UHF SEXTET PM7
Ru(III)N6(3+) (NEFYAY)
H=629.6 HR=PW91D
Ru -0.02517924 +1 -0.04969965 +1 0.05277287 +1
N 2.12027482 +1 0.32438654 +1 -0.34517943 +1
N 0.12717977 +1 2.22143707 +1 -0.16711954 +1
N -2.30079881 +1 -0.24216579 +1 0.25902530 +1
C 4.86588163 +1 -0.07877845 +1 0.07465931 +1
C 4.41685430 +1 0.83140887 +1 -0.88245178 +1
C 3.04242474 +1 1.00972260 +1 -1.06792803 +1
N -0.34996565 +1 -2.30590715 +1 0.27004538 +1
H 1.77050684 +1 -1.09736849 +1 1.14904030 +1
H 4.24953545 +1 -1.51506604 +1 1.58465301 +1
H 5.95098848 +1 -0.23693122 +1 0.24108994 +1
H 5.13855882 +1 1.40895594 +1 -1.49112264 +1
H 2.66169370 +1 1.72034308 +1 -1.81516775 +1
N 0.12119262 +1 0.07156525 +1 -2.22596342 +1
N -0.34664815 +1 -0.17167157 +1 2.31586236 +1
H -2.81542450 +1 -0.86172477 +1 0.88029518 +1
H -2.62008671 +1 -0.44952950 +1 -0.68668435 +1
H -2.62462539 +1 0.70332839 +1 0.45991966 +1
H -0.65403324 +1 2.48995249 +1 0.42987774 +1
H -0.00373347 +1 2.70673203 +1 -1.04952719 +1
H 0.96679325 +1 2.60705768 +1 0.26039339 +1
H -0.31782376 +1 -2.82791445 +1 1.14288838 +1
H -1.13202234 +1 -2.68529334 +1 -0.26058002 +1
H 0.49523825 +1 -2.55840329 +1 -0.24989188 +1
H -0.64820983 +1 -0.55274137 +1 -2.46383473 +1
H 0.96792476 +1 -0.35502145 +1 -2.59713725 +1
H -0.03061098 +1 0.92907426 +1 -2.74876300 +1
H -0.29650584 +1 -1.02293426 +1 2.87060277 +1
H 0.49002011 +1 0.37262029 +1 2.54476145 +1
H -1.13691178 +1 0.35859021 +1 2.67786567 +1
C 2.56635015 +1 -0.56666466 +1 0.59011317 +1
C 3.91931986 +1 -0.79097513 +1 0.82389806 +1