PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bicyclopentadienyl magnesium
1733 Dicyclopentadienyl magnesium
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ΔHf: 32.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 11.0 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Dicyclopentadienyl magnesium
H=32.6 HR=C&P1970 I=11.0 IR=LLNBS82
Mg -0.00000166 +1 0.00020471 +1 0.00064397 +1
C 2.17568725 +1 1.21145032 +1 -0.00010313 +1
C 2.17566040 +1 0.37446370 +1 1.15207085 +1
C 2.17528460 +1 -0.97999055 +1 0.71220974 +1
C 2.17511678 +1 -0.98011051 +1 -0.71198685 +1
C 2.17540196 +1 0.37434910 +1 -1.15232504 +1
H 2.25463042 +1 2.27711654 +1 -0.00027369 +1
H 2.25473459 +1 0.70383925 +1 2.16535263 +1
H 2.25393380 +1 -1.84207149 +1 1.33824924 +1
H 2.25359419 +1 -1.84216928 +1 -1.33828455 +1
H 2.25412268 +1 0.70337610 +1 -2.16593737 +1
C -2.17539047 +1 0.98011427 +1 -0.71209934 +1
C -2.17535829 +1 -0.37432116 +1 -1.15222365 +1
C -2.17538019 +1 -1.21157093 +1 -0.00018103 +1
C -2.17548619 +1 -0.37446903 +1 1.15208872 +1
C -2.17550602 +1 0.97992422 +1 0.71210763 +1
H -2.25407218 +1 1.84202760 +1 -1.33840333 +1
H -2.25402008 +1 -0.70343791 +1 -2.16582338 +1
H -2.25406427 +1 -2.27716800 +1 -0.00030937 +1
H -2.25448292 +1 -0.70390960 +1 2.16537250 +1
H -2.25447093 +1 1.84194584 +1 1.33842117 +1