Accuracy

pb(ii)s4 (iptcpb)   8113 Pb(II)S4 (IPTCPB)

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    #  Species Formula
  8103 Lead sulfide (Geo)SPb
  8104 Pb(CH3)3(CH3S)C4H12SPb
  8105 Pb(CH3)3(CH3S) (Geo)C4H12SPb
  8106 Pb(+)F3.H2SH2F3SPb
  8107 Pb(+)F3.H2S (Geo)H2F3SPb
  8108 Pb(II)S2 (DISWIL) (Geo)C2H4S2Pb
  8109 Pb(II)S2 (DISWIL)C2H4S2Pb
  8110 Pb(II)N2S2 (XUSSUZ) (Geo)C4H12N2S2Pb
  8111 Pb(II)N2S2 (XUSSUZ)C4H12N2S2Pb
  8112 Pb(II)S4 (IPTCPB) (Geo)C14H28N2S4Pb
  8113 Pb(II)S4 (IPTCPB) C14H28N2S4Pb
  8114 Pb(II)S4(2-) (KAJMUD) (Geo)C8N4S4Pb
  8115 Pb(II)S4(2-) (KAJMUD)C8N4S4Pb
  8116 Pb(II)O2N2 (ICLMSX) (Geo)C6H12N2O2S4Pb
  8117 Pb(II)O2N2 (ICLMSX)C6H12N2O2S4Pb
  8118 Lead chloride, cationClPb
  8119 Lead chlorideClPb
  8120 Trimethyllead chlorideC3H9ClPb
  8121 Lead dichloride, cationCl2Pb
  8122 Lead dichlorideCl2Pb
  8123 Lead dichloride (Geo)Cl2Pb


ΔHf: -41.0 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)S4 (IPTCPB)
 H=-41.0 HR=PW91D
 Pb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.76011195 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.93564646 +1   62.2486312 +1    0.0000000 +0     1     2     0
  S     2.75196381 +1   88.5088557 +1  -87.5360967 +1     1     2     3
  S     2.96117556 +1   87.6927124 +1  -62.0468564 +1     1     2     4
  C     1.75688425 +1   92.6705790 +1   10.6183304 +1     2     1     3
  C     1.74134529 +1   86.7214524 +1   78.7552222 +1     5     1     2
  N     1.32862971 +1  123.1382576 +1  162.3121238 +1     6     2     1
  N     1.32894104 +1  122.2217226 +1 -163.4135081 +1     7     5     1
  C     1.49483393 +1  124.6944890 +1   -2.4677376 +1     8     6     2
  C     1.49650443 +1  121.1432159 +1 -177.7125006 +1     8     6    10
  C     1.49480790 +1  124.7417070 +1  176.0561951 +1     9     7     5
  C     1.49643402 +1  121.0717404 +1 -177.1154233 +1     9     7    12
  C     1.53171593 +1  111.7841723 +1   65.3405769 +1    10     8     6
  C     1.53309602 +1  111.6403085 +1 -127.1084650 +1    10     8    14
  C     1.53352215 +1  110.4083748 +1 -122.5865054 +1    11     8     6
  C     1.53347458 +1  109.7267746 +1 -124.1360659 +1    11     8    16
  C     1.53176767 +1  111.7991625 +1   66.1933704 +1    12     9     7
  C     1.53328958 +1  111.6827956 +1 -127.1776516 +1    12     9    18
  C     1.53371180 +1  110.4381061 +1 -123.8678622 +1    13     9     7
  C     1.53331840 +1  109.7093171 +1 -124.0806607 +1    13     9    20
  H     1.12971955 +1  106.2940155 +1 -116.2852050 +1    10     8    15
  H     1.13027934 +1  109.4776339 +1 -117.9883892 +1    11     8    17
  H     1.12965556 +1  106.2884342 +1 -116.2855360 +1    12     9    19
  H     1.13023859 +1  109.4454652 +1 -118.0784208 +1    13     9    21
  H     1.09633032 +1  111.8122801 +1   37.1216646 +1    14    10     8
  H     1.09855081 +1  113.0038865 +1 -120.5827616 +1    14    10    26
  H     1.09618737 +1  110.5365431 +1 -119.2716644 +1    14    10    27
  H     1.09723795 +1  111.5551460 +1  -36.0205429 +1    15    10     8
  H     1.09855242 +1  112.9266174 +1  120.4597414 +1    15    10    29
  H     1.09575288 +1  110.4676064 +1  119.3739023 +1    15    10    30
  H     1.09811449 +1  111.1066467 +1   51.7940030 +1    16    11     8
  H     1.09788741 +1  110.1734568 +1  118.5951491 +1    16    11    32
  H     1.09444559 +1  113.2106464 +1  120.1075440 +1    16    11    33
  H     1.09728132 +1  110.3369662 +1 -172.4512576 +1    17    11     8
  H     1.09962073 +1  110.8367699 +1  118.4406777 +1    17    11    35
  H     1.09395246 +1  113.1015685 +1  120.9767561 +1    17    11    36
  H     1.09844781 +1  113.0117461 +1  -82.6137944 +1    18    12     9
  H     1.09619372 +1  110.5253414 +1 -119.2532957 +1    18    12    38
  H     1.09619008 +1  111.7952270 +1 -120.1309217 +1    18    12    39
  H     1.09849817 +1  112.9256675 +1   83.8619293 +1    19    12     9
  H     1.09576856 +1  110.4578181 +1  119.3553123 +1    19    12    41
  H     1.09728520 +1  111.5267986 +1  120.1526429 +1    19    12    42
  H     1.09806537 +1  111.1121101 +1   51.4050351 +1    20    13     9
  H     1.09442321 +1  113.2360827 +1 -121.3475051 +1    20    13    44
  H     1.09792152 +1  110.1357669 +1 -120.0611602 +1    20    13    45
  H     1.09973235 +1  110.8165262 +1  -54.7864888 +1    21    13     9
  H     1.09403283 +1  113.0595232 +1  120.8869733 +1    21    13    47
  H     1.09712072 +1  110.3765416 +1  120.5725274 +1    21    13    48