Accuracy

pb(ii)o3n2 (lewpim)   8095 Pb(II)O3N2 (LEWPIM)

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

    

    #  Species Formula
  8085 Pb(II)(Cp)2N2 (TODHOJ01) (Geo)C16H26N2Pb
  8086 Pb(II)(Cp)2N2 (TODHOJ01)C16H26N2Pb
  8087 Lead oxideOPb
  8088 Lead oxide (Geo)OPb
  8089 Lead dioxideO2Pb
  8090 Pb(II)O2(+) (AMBOPB) (Geo)C7H6NO2Pb
  8091 Pb(II)O2(+) (AMBOPB)C7H6NO2Pb
  8092 Pb(II)O4 (ABZOPB) (Geo)C14H12N2O4Pb
  8093 Pb(II)O4 (ABZOPB)C14H12N2O4Pb
  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


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