PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ru(Cp)2 (CYCPRU07)
5009 Ru(Cp)2 (CYCPRU07)
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ΔHf: 59.0 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.
UHF PM7
Ru(Cp)2 (CYCPRU07)
H=59.0 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.22044335 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.23584380 +1 62.7819938 +1 0.0000000 +0 1 2 0
C 1.43268196 +1 71.0280016 +1 37.4826656 +1 3 1 2
C 2.22065435 +1 113.6356177 +1 159.1175103 +1 1 2 3
C 2.23609727 +1 160.0834479 +1 -74.9803083 +1 1 2 5
C 1.43260739 +1 71.0587597 +1 46.9232325 +1 6 1 2
H 1.07609618 +1 128.8858497 +1 -158.9346747 +1 2 1 3
H 1.07606035 +1 128.7862013 +1 121.1694380 +1 3 1 4
H 1.07581535 +1 125.8063728 +1 125.5782735 +1 4 3 1
H 1.07609620 +1 128.9174228 +1 0.6819777 +1 5 1 2
H 1.07601286 +1 128.8160539 +1 -121.1829118 +1 6 1 7
H 1.07582927 +1 125.8114535 +1 -125.5796543 +1 7 6 1
C 1.43206825 +1 71.2197576 +1 121.2611867 +1 3 1 9
C 1.43332094 +1 107.9777719 +1 61.8946795 +1 14 3 1
C 1.43204563 +1 71.1972589 +1 -121.2268187 +1 6 1 12
C 1.43342350 +1 107.9720092 +1 -61.9461005 +1 16 6 1
H 1.07609425 +1 125.7999046 +1 173.1835586 +1 14 3 15
H 1.07570697 +1 125.7875163 +1 172.0974858 +1 15 14 3
H 1.07610220 +1 125.8022679 +1 -173.1325735 +1 16 6 17
H 1.07569855 +1 125.7848704 +1 -172.0339822 +1 17 16 6