PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)n2s2 (xussuz)
8112 Pb(II)N2S2 (XUSSUZ)
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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)N2S2 (XUSSUZ)
H=-16.4 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.56721330 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 3.56300118 +1 66.6012211 +1 0.0000000 +0 1 2 0
H 2.38461752 +1 130.9939059 +1 -34.4397502 +1 2 1 3
H 1.77471240 +1 70.2001072 +1 -16.9859412 +1 4 2 1
C 1.48286767 +1 94.9075679 +1 -4.3289481 +1 3 1 2
H 1.11475444 +1 107.7842256 +1 -80.2337597 +1 6 3 1
H 1.11442122 +1 111.9442155 +1 -116.3479941 +1 6 3 7
H 1.00903767 +1 96.2917014 +1 112.6047599 +1 3 1 6
H 1.00655627 +1 131.9950223 +1 122.4014463 +1 3 1 9
S 2.56455909 +1 99.0217597 +1 75.5799310 +1 1 2 3
C 1.83450850 +1 105.4774954 +1 46.7580051 +1 11 1 2
H 1.10771099 +1 105.6554967 +1 -165.6755473 +1 12 11 1
H 1.10521409 +1 109.9106628 +1 114.6062847 +1 12 11 13
C 1.53140071 +1 113.2523931 +1 124.8697623 +1 12 11 14
H 1.11436027 +1 109.0781347 +1 153.5777916 +1 15 12 11
H 1.11490630 +1 111.0866938 +1 -116.6535490 +1 15 12 16
N 1.48325518 +1 110.7450874 +1 -119.6613831 +1 15 12 17
H 1.00963175 +1 111.6585892 +1 -56.6045210 +1 18 15 12
H 1.00694344 +1 111.3701204 +1 -121.6777999 +1 18 15 19
C 1.10535367 +1 36.7295329 +1 44.6163337 +1 5 4 2