PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)o3n2 (lewpim)
8096 Pb(II)O3N2 (LEWPIM)
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ΔHf: -48.0 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)O3N2 (LEWPIM)
H=-48.0 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 3.62558460 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20305989 +1 50.9721456 +1 0.0000000 +0 1 2 0
N 3.66646246 +1 68.7381467 +1 159.4367963 +1 2 1 3
N 3.50609880 +1 118.7279961 +1 32.7261239 +1 2 1 4
C 1.37201099 +1 19.2784277 +1 -13.9066613 +1 4 2 1
C 1.38312758 +1 85.1142920 +1 -19.0029474 +1 2 1 5
C 1.15973940 +1 19.2101446 +1 -33.4306034 +1 5 2 1
O 2.12823656 +1 70.0357721 +1 114.4574612 +1 1 2 3
N 3.51633769 +1 73.7095148 +1 -59.4301826 +1 1 2 9
C 1.27229833 +1 139.5803595 +1 -72.5924621 +1 9 1 2
O 1.20553528 +1 141.1289763 +1 -127.7491931 +1 10 1 2
C 1.37229374 +1 91.6117594 +1 -148.0032662 +1 10 1 12
N 1.36231366 +1 112.6246302 +1 152.8616657 +1 11 9 1
C 1.40676756 +1 123.0431006 +1 160.8260305 +1 13 10 1
N 1.15958131 +1 151.8962092 +1 179.3019877 +1 15 10 13
H 1.00202297 +1 138.7778794 +1 -17.7639078 +1 4 2 6
H 1.00368694 +1 102.9129716 +1 -164.4525646 +1 4 2 17
H 1.00872247 +1 109.6100681 +1 102.0267369 +1 3 1 2
H 1.00407227 +1 120.2400415 +1 -3.4683855 +1 14 11 9
H 1.00496356 +1 122.1521042 +1 -176.3739538 +1 14 11 20
H 1.00845607 +1 109.3815906 +1 -112.8129002 +1 3 1 19
O 1.27750899 +1 112.6176172 +1 -167.5406434 +1 6 4 2
O 1.20215079 +1 146.1283990 +1 140.1248270 +1 2 1 7