PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru2(co)8 dianion
5107 Ru2(CO)8 dianion
(Previous)
(Back)
(Next)
ΔHf: -289.3 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=-2 PULAY SHIFT=80 UHF PM7
Ru2(CO)8 dianion
H=-289.3 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Ru 2.61064534 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.22674548 +1 115.0796734 +1 0.0000000 +0 1 2 0
C 2.14046907 +1 51.3568251 +1 73.7862683 +1 2 1 3
C 2.34337770 +1 42.2742933 +1 27.7877231 +1 1 2 3
O 1.15404178 +1 166.6232661 +1 -173.5259360 +1 3 1 2
O 1.17135381 +1 141.4707337 +1 -179.3167276 +1 4 2 1
O 1.17470887 +1 123.8580330 +1 177.7263418 +1 5 1 2
C 1.41685129 +1 141.4055506 +1 -143.4919468 +1 1 2 5
C 1.41710283 +1 106.3064538 +1 -146.2638557 +1 1 2 9
O 1.19831967 +1 157.4824855 +1 163.1768744 +1 9 2 1
O 1.19420931 +1 137.4053044 +1 -175.4759023 +1 10 2 1
C 1.43903366 +1 112.4299017 +1 168.6500587 +1 2 1 4
C 1.44023678 +1 142.2897860 +1 168.3265485 +1 2 1 13
C 2.26508187 +1 47.0246752 +1 123.4335821 +1 2 1 14
O 1.19114260 +1 178.2801751 +1 68.7802392 +1 13 2 1
O 1.19450402 +1 160.3081585 +1 162.4669560 +1 14 1 2
O 1.16808082 +1 155.3755715 +1 -176.9616261 +1 15 1 2