PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)o2n2 (iclmsx)
8118 Pb(II)O2N2 (ICLMSX)
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ΔHf: -16.4 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)O2N2 (ICLMSX)
H=-16.4 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 3.39434591 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 3.36881000 +1 102.0922039 +1 0.0000000 +0 1 2 0
O 2.08359504 +1 75.2609374 +1 -69.6619145 +1 1 2 3
S 2.79854219 +1 148.3943993 +1 -62.9404874 +1 3 1 2
O 2.08269249 +1 74.1165171 +1 140.8559821 +1 1 2 4
C 2.59401531 +1 139.7298622 +1 124.8623021 +1 4 1 2
C 2.76717863 +1 59.1833436 +1 -65.0492757 +1 7 4 5
C 2.65186568 +1 112.2591315 +1 -58.3467886 +1 6 1 2
C 1.17541309 +1 147.1850285 +1 -61.0413794 +1 2 1 3
C 2.76471907 +1 57.1173308 +1 137.4749240 +1 9 6 1
C 1.17570113 +1 150.0068033 +1 -64.3295155 +1 3 1 2
H 1.10465335 +1 137.4809538 +1 17.9657207 +1 7 4 8
H 1.09590486 +1 112.6992223 +1 -157.8370587 +1 7 4 13
H 1.10660647 +1 79.5583445 +1 -103.2777673 +1 7 4 14
H 1.10120022 +1 95.6601690 +1 -158.4328043 +1 8 7 4
H 1.10861903 +1 149.2073466 +1 134.8548157 +1 8 7 16
H 1.10221599 +1 87.8301647 +1 119.5234490 +1 8 7 17
H 1.10224343 +1 93.0473976 +1 -86.3696898 +1 9 6 11
H 1.10151792 +1 146.0971309 +1 124.0943589 +1 9 6 19
H 1.10855312 +1 95.1381607 +1 129.0215214 +1 9 6 20
H 1.10710170 +1 104.2679349 +1 -69.5454055 +1 11 9 6
H 1.10392565 +1 81.1606319 +1 -102.1075526 +1 11 9 22
H 1.09596389 +1 145.3988474 +1 -107.5917291 +1 11 9 23
S 1.54477681 +1 152.4209386 +1 46.8636745 +1 4 1 2
S 1.54523795 +1 152.2740281 +1 -5.4502444 +1 6 1 9
S 1.62506121 +1 152.5281070 +1 -57.0925427 +1 10 1 3