PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)o4 (abzopb)
8094 Pb(II)O4 (ABZOPB)
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ΔHf: -128.4 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.
PM7
Pb(II)O4 (ABZOPB)
H=-128.4 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.06823347 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20966734 +1 96.6186343 +1 0.0000000 +0 2 1 0
O 2.06878382 +1 96.1162185 +1 -126.2351620 +1 1 2 3
O 2.20938393 +1 96.3776638 +1 123.6751886 +1 4 1 2
N 6.27449020 +1 179.6135719 +1 -168.7243975 +1 2 1 3
N 6.27617641 +1 179.9967201 +1 -67.4141821 +1 4 1 2
C 1.21777382 +1 30.3462031 +1 179.0938963 +1 3 2 1
C 1.47222206 +1 125.4113759 +1 179.5495073 +1 8 3 2
C 1.39761203 +1 119.4122860 +1 -4.5354356 +1 9 8 3
C 1.38615173 +1 120.1567172 +1 179.9904154 +1 10 9 8
C 1.38747617 +1 11.2456369 +1 179.2194128 +1 6 2 1
C 1.40931056 +1 119.9027248 +1 13.9173125 +1 12 6 2
C 1.38565020 +1 119.3229455 +1 -177.0974163 +1 13 12 6
C 1.21844066 +1 30.4392287 +1 -178.9469161 +1 5 4 1
C 1.47188033 +1 125.4767193 +1 -179.4618008 +1 15 5 4
C 1.39839369 +1 120.4976132 +1 -175.3587435 +1 16 15 5
C 1.38583550 +1 120.5189455 +1 -179.9590814 +1 17 16 15
C 1.38746913 +1 11.2743133 +1 -179.0822039 +1 7 4 1
C 1.41136305 +1 119.8458824 +1 164.1216231 +1 19 7 4
C 1.38630354 +1 119.4264006 +1 -177.2230538 +1 20 19 7
H 0.99819660 +1 109.5530209 +1 -27.6800796 +1 6 2 1
H 0.99903076 +1 130.1934720 +1 179.1228272 +1 6 2 1
H 0.99904330 +1 130.2767435 +1 -179.5987102 +1 7 4 1
H 0.99784319 +1 109.5638989 +1 26.7526490 +1 7 4 1
H 1.09496569 +1 119.1868855 +1 0.1752972 +1 10 9 8
H 1.08427093 +1 120.2780686 +1 179.6367955 +1 11 10 9
H 1.08446358 +1 120.1734979 +1 2.5624752 +1 13 12 6
H 1.09464365 +1 120.2089751 +1 -179.6010882 +1 14 13 12
H 1.09533289 +1 119.3043761 +1 0.3682244 +1 17 16 15
H 1.08379931 +1 120.2929093 +1 179.7660451 +1 18 17 16
H 1.08465751 +1 120.1700440 +1 2.3044076 +1 20 19 7
H 1.09489187 +1 120.3866522 +1 -179.8002078 +1 21 20 19