ru(co)5r

PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ru(co)5r 5035 Ruthenium pentacarbonyl (Geo)

#	Species	Formula
5025	[Ru(NH3)5H2O]++ (Geo)	H17N5ORu
5026	Methyl ruthenium(III) dihydroxide (Geo)	CH5O2Ru
5027	Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)	C6H12O3Ru
5028	Ru(II)(C6H6)(H2O)3(2+) (GAWTED)	C6H12O3Ru
5029	Ru(III)O3N3(2+) (GOKBIR) (Geo)	C5H18N3O3Ru
5030	Ru(III)O3N3(2+) (GOKBIR)	C5H18N3O3Ru
5031	Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)	C6N3O3Ru
5032	Ru(CN)3(CO)3(-) (XIHWEQ)	C6N3O3Ru
5033	Ethylene ruthenium tetracarbonyl	C6H4O4Ru
5034	Ethylene ruthenium tetracarbonyl (Geo)	C6H4O4Ru
5035	Ruthenium pentacarbonyl (Geo)	C5O5Ru
5036	Ruthenium pentacarbonyl	C5O5Ru
5037	Ru(II)(H2O)6(2+) (BONPEZ) (Geo)	H12O6Ru
5038	Ru(II)(H2O)6(2+) (BONPEZ)	H12O6Ru
5039	Ru(II)(H2O)6	H12O6Ru
5040	Ru(II)(H2O)6 (Geo)	H12O6Ru
5041	Ru(CO)3(H2O)3(2+) (GOZYOJ01) (Geo)	C3H6O6Ru
5042	Ru(CO)3(H2O)3(2+) (GOZYOJ01)	C3H6O6Ru
5043	Ru(Acac)2.2H2O	C10H18O6Ru
5044	Ru(Acac)2.2H2O (Geo)	C10H18O6Ru
5045	Ru(III)O6 (ACACRU) (Geo)	C15H21O6Ru

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.

  
 SHIFT=20 PM7
Ruthenium pentacarbonyl
 <Ru-C(ax)> <><> <Ru-C(eq)> GR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.97968700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.93845359 +1  176.4962108 +1  180.0000000 +0     1     2     0
  C     1.98855800 +1   88.1775459 +1  -21.5800501 +1     1     2     3
  C     1.53171057 +1   90.0073551 +1  119.8879963 +1     1     2     4
  C     1.53002570 +1   91.1181943 +1  121.5855660 +1     1     2     5
  O     1.14870894 +1  179.9558384 +1 -106.1915392 +1     2     1     4
  O     1.15055600 +1  179.9409222 +1  107.3361860 +1     3     1     4
  O     1.14930430 +1  133.7246815 +1  179.9354035 +1     4     2     1
  O     1.17719697 +1  127.9751140 +1 -179.1349143 +1     5     2     1
  O     1.17724541 +1  128.4248863 +1  179.2846551 +1     6     2     1