Accuracy
re(c5h5)(c6h6)r
7419 Re(C5H5)(C6H6) (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.
PM7
Re(C5H5)(C6H6)
<Re-C(C6)> <><> <><><> <><><> <><><> <Re-C(C5)> GR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.21261700 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.28674273 +1 65.6919468 +1 0.0000000 +0 1 2 0
C 1.42189837 +1 72.1770181 +1 101.3291036 +1 2 1 3
C 1.42477493 +1 71.9946791 +1 -102.2756328 +1 3 1 2
C 1.42383270 +1 120.0257598 +1 55.6463199 +1 5 3 1
C 2.26938900 +1 179.9969374 +1 98.9414475 +1 1 2 3
C 1.43249823 +1 71.7710651 +1 103.3365638 +1 7 1 2
C 1.43171604 +1 71.8934266 +1 -117.4616804 +1 7 1 8
C 1.43453583 +1 107.4860167 +1 -62.3559525 +1 8 7 1
C 1.44091815 +1 108.1932442 +1 -0.0547848 +1 10 8 7
H 1.08825179 +1 127.1913358 +1 114.9708405 +1 2 1 4
H 1.08847907 +1 127.9324869 +1 -114.2659932 +1 3 1 5
H 1.08805050 +1 119.8522892 +1 123.5626601 +1 4 2 1
H 1.08779151 +1 120.1118898 +1 179.7123686 +1 5 3 6
H 1.08792322 +1 120.0146321 +1 179.7976488 +1 6 5 3
H 1.07340027 +1 124.5531257 +1 -121.2513531 +1 7 1 9
H 1.07220020 +1 126.1400016 +1 -177.7474847 +1 8 7 10
H 1.07166221 +1 126.0684384 +1 -119.8062255 +1 9 7 1
H 1.07338469 +1 126.0238316 +1 -178.2787054 +1 10 8 11
H 1.07305351 +1 125.8151178 +1 -178.0999733 +1 11 10 8
C 1.42158753 +1 72.4818393 +1 115.1314658 +1 2 1 12
H 1.08824040 +1 119.7790072 +1 -123.5634807 +1 22 2 1