PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru(co)3(c3h6)ir
5988 Ru(CO)3(C3H6)I (Geo)
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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.
GNORM=3 PM7
Ru(CO)3(C3H6)I
<Ru-C> <Ru-I> <> <Ru-C(CO)> GR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.28740700 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.80710200 +1 177.7939162 +1 0.0000000 +0 1 2 0
C 1.98394200 +1 95.2084094 +1 159.2345328 +1 1 2 3
C 1.92801525 +1 95.0477525 +1 93.3570081 +1 1 2 4
C 1.99169664 +1 89.7583767 +1 91.1042599 +1 1 2 5
O 1.14982754 +1 131.2353688 +1 176.4263505 +1 4 2 1
O 1.15549304 +1 129.5016840 +1 -179.1248789 +1 5 2 1
O 1.14936497 +1 130.5509473 +1 -179.0409029 +1 6 2 1
C 1.35998706 +1 73.2972816 +1 -67.1348155 +1 2 1 6
C 1.45585029 +1 119.6807619 +1 -39.1289138 +1 10 2 1
H 1.09520300 +1 72.7183520 +1 -135.4633728 +1 2 1 10
H 1.07980268 +1 136.7427984 +1 -104.3172019 +1 2 1 12
H 1.09169900 +1 122.0205000 +1 173.8263571 +1 10 2 11
H 1.08170274 +1 119.3859311 +1 -65.1611204 +1 11 10 2
H 1.08789434 +1 118.1176092 +1 -139.4204049 +1 11 10 15