Accuracy
RuC9I (BEPJEL)
5983 RuC9I (BEPJEL)
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Geometry predicted using PM7
ΔHf: 49.6 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.
UHF PM7
RuC9I (BEPJEL)
H=49.6 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.79701390 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.23967692 +1 83.5556164 +1 0.0000000 +0 1 2 0
C 1.40758898 +1 67.6604809 +1 117.1101185 +1 3 1 2
C 1.40873440 +1 120.7379816 +1 -61.4602999 +1 4 3 1
C 2.33429312 +1 156.3770688 +1 -101.2194309 +1 1 2 3
C 1.43115411 +1 68.3604501 +1 2.0391337 +1 6 1 2
C 1.41282880 +1 119.6078753 +1 -58.0108232 +1 7 6 1
C 1.42373811 +1 119.9613204 +1 5.1085594 +1 8 7 6
C 1.41245731 +1 119.9771357 +1 -0.1423757 +1 9 8 7
C 1.39305187 +1 72.5732039 +1 -133.7863645 +1 6 1 7
H 1.08386148 +1 116.2186873 +1 113.3367753 +1 3 1 4
H 1.08396668 +1 119.7079473 +1 169.6301470 +1 5 4 3
H 1.08194331 +1 123.3638144 +1 149.9713807 +1 5 4 13
H 1.09033093 +1 134.0710506 +1 -116.4554676 +1 6 1 11
H 1.09106584 +1 119.5345776 +1 -171.9049126 +1 7 6 8
H 1.09375341 +1 120.2969494 +1 -176.8478480 +1 8 7 9
H 1.09399360 +1 119.6668289 +1 -176.5864964 +1 9 8 10
H 1.09100055 +1 120.4259543 +1 -176.9449458 +1 10 9 8
H 1.09051276 +1 120.9115126 +1 -131.2788410 +1 11 6 1
H 1.08199967 +1 111.1598908 +1 128.0133888 +1 3 1 12
H 1.09700976 +1 119.5066832 +1 173.3669786 +1 4 3 5