PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tricyclopentadienyl yttrium(iii)
4549 Tricyclopentadienyl yttrium(III)
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ΔHf: 15.9 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Tricyclopentadienyl yttrium(III)
HR=NIST H=15.9
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 3.00465334 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42285487 +1 78.6632480 +1 0.0000000 +0 2 1 0
C 1.41533017 +1 108.1335300 +1 69.6929078 +1 3 2 1
C 1.42299585 +1 108.1444429 +1 -0.2147943 +1 4 3 2
C 1.42195574 +1 75.3650657 +1 112.0729579 +1 2 1 3
H 1.06615682 +1 117.7223454 +1 123.1956452 +1 2 1 6
H 1.06722033 +1 125.7661075 +1 175.8985301 +1 3 2 4
H 1.06728800 +1 125.9551576 +1 176.3082190 +1 4 3 5
H 1.06614256 +1 125.9309009 +1 174.5103766 +1 5 4 3
H 1.06770554 +1 125.9272301 +1 112.9117708 +1 6 2 1
C 2.99413499 +1 104.7129621 +1 47.8979830 +1 1 2 3
C 1.42358344 +1 78.7362741 +1 159.1979622 +1 12 1 2
C 1.41525550 +1 108.1125853 +1 70.0598696 +1 13 12 1
C 1.42262528 +1 108.1582059 +1 -0.0346758 +1 14 13 12
C 1.42207194 +1 107.8631125 +1 0.9294670 +1 15 14 13
H 1.06618230 +1 117.2733481 +1 -124.7094338 +1 12 1 13
H 1.06699436 +1 125.7728242 +1 175.9123149 +1 13 12 14
H 1.06729894 +1 125.9365908 +1 176.1295242 +1 14 13 15
H 1.06615906 +1 125.9007345 +1 173.6173207 +1 15 14 16
H 1.06785783 +1 125.9487567 +1 174.4898587 +1 16 15 14
C 3.04675598 +1 88.8215296 +1 136.4205435 +1 1 2 12
C 1.42340076 +1 74.1778885 +1 -129.9930842 +1 22 1 2
C 1.42275265 +1 107.7974512 +1 -71.2487910 +1 23 22 1
C 1.42091770 +1 108.0403711 +1 1.5068827 +1 24 23 22
C 1.41563823 +1 77.0010882 +1 -113.4179910 +1 22 1 23
H 1.06725588 +1 118.3708117 +1 -124.0704210 +1 22 1 26
H 1.06599841 +1 125.9140578 +1 -173.1904216 +1 23 22 24
H 1.06783043 +1 125.8944309 +1 -175.9995789 +1 24 23 25
H 1.06632868 +1 125.8832690 +1 -175.2183339 +1 25 24 23
H 1.06714026 +1 125.9366366 +1 -115.6120883 +1 26 22 1