Accuracy
ReC4OI (CIRPAU)
7517 ReC4OI (CIRPAU)
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Geometry predicted using PM7
ΔHf: 78.4 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
ReC4OI (CIRPAU)
H=78.4 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.64425301 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.69056662 +1 110.6185239 +1 0.0000000 +0 1 2 0
C 1.97006774 +1 119.8538124 +1 126.8792005 +1 1 2 3
C 1.32320634 +1 71.1740164 +1 -22.5901547 +1 4 1 2
C 1.98717726 +1 83.2736527 +1 120.6942831 +1 1 2 4
C 1.32342421 +1 69.7540955 +1 -159.4029785 +1 6 1 2
C 1.44513581 +1 145.7389198 +1 -179.0280955 +1 4 1 5
C 1.44450106 +1 141.3638916 +1 -179.9853881 +1 5 4 1
C 1.44449749 +1 148.7227407 +1 179.8571007 +1 6 1 7
C 1.44505848 +1 142.7475011 +1 -178.0269376 +1 7 6 1
H 1.10261464 +1 112.9118756 +1 29.6988346 +1 8 4 1
H 1.10440351 +1 111.7935688 +1 -120.9728285 +1 8 4 12
H 1.10435245 +1 111.9745332 +1 -118.5361447 +1 8 4 13
H 1.10509055 +1 112.0816818 +1 -101.7461128 +1 9 5 4
H 1.10353761 +1 112.8617239 +1 -119.9887733 +1 9 5 15
H 1.10264373 +1 112.2668708 +1 -120.7138303 +1 9 5 16
H 1.10262579 +1 112.2979481 +1 164.1425802 +1 10 6 1
H 1.10355783 +1 112.7396206 +1 -120.6695238 +1 10 6 18
H 1.10505006 +1 112.1608069 +1 -120.0220389 +1 10 6 19
H 1.10339607 +1 112.3470335 +1 -20.6491138 +1 11 7 6
H 1.10150629 +1 113.2992054 +1 -121.1687220 +1 11 7 21
H 1.10590529 +1 111.1299814 +1 -120.0488023 +1 11 7 22