Accuracy

pb(ch3)3(ch3s)   8104 Pb(CH3)3(CH3S)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  8094 Pb(II)O3N2 (LEWPIM) (Geo)C6H6N6O5Pb
  8095 Pb(II)O3N2 (LEWPIM)C6H6N6O5Pb
  8096 Pb(IV)O6C (NESTAG) (Geo)C12H14O6Pb
  8097 Pb(IV)O6C (NESTAG)C12H14O6Pb
  8098 Lead fluorideFPb
  8099 Lead fluoride (Geo)FPb
  8100 Lead difluorideF2Pb
  8101 Lead difluoride (Geo)F2Pb
  8102 Lead sulfideSPb
  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


ΔHf: 22.4 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.
Dipole: 2.5 Debye,     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(CH3)3(CH3S)
 H=22.4 HR=PW91D D=2.5 DR=PW91D
  S     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Pb     2.41257110 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11551726 +1  108.9380620 +1    0.0000000 +0     2     1     0
  C     2.11304039 +1  106.2672833 +1  119.8476407 +1     2     1     3
  C     2.11517405 +1  108.8788095 +1  119.7868226 +1     2     1     4
  H     1.08588137 +1  108.6529224 +1  166.5890742 +1     3     2     1
  H     1.08542913 +1  108.8489025 +1  120.1277203 +1     3     2     6
  H     1.08687579 +1  108.6300388 +1  120.0200300 +1     3     2     7
  H     1.08701052 +1  108.6536129 +1   63.1916317 +1     4     2     1
  H     1.08580011 +1  108.7658335 +1  120.1858507 +1     4     2     9
  H     1.08721870 +1  108.6338373 +1  120.1408824 +1     4     2    10
  H     1.08580604 +1  108.6792832 +1 -177.4124338 +1     5     2     1
  H     1.08682073 +1  108.6048236 +1  120.0051126 +1     5     2    12
  H     1.08555409 +1  108.8475683 +1  119.8615431 +1     5     2    13
  C     1.82571534 +1  102.5563942 +1   57.0240039 +1     1     2     3
  H     1.09382711 +1  111.9450641 +1   61.7930643 +1    15     1     2
  H     1.09766520 +1  107.8594771 +1  118.6356494 +1    15     1    16
  H     1.09394789 +1  111.9415130 +1  118.6361466 +1    15     1    17