Accuracy

sio4n (bojler)   1905 SiO4N (BOJLER)

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

    

    #  Species Formula
  1895 SiC4 (BAWNUI) (Geo)C4H9NSi
  1896 SiC4 (BAWNUI)C4H9NSi
  1897 SiC3N(+) (CASKIQ) (Geo)C8H14NSi
  1898 SiC3N(+) (CASKIQ)C8H14NSi
  1899 Trimethylsilicon hydroxideC3H10OSi
  1900 Silicon dioxideO2Si
  1901 SiH3O (BAHTAF) (Geo)C2H6O2Si
  1902 SiH3O (BAHTAF)C2H6O2Si
  1903 Si(OH)4H4O4Si
  1904 SiO4N (BOJLER) (Geo)C6H13NO4Si
  1905 SiO4N (BOJLER) C6H13NO4Si
  1906 Silicon fluorideFSi
  1907 FluorosilaneH3FSi
  1908 Silyl fluoride (Geo)H3FSi
  1909 CH3-SiH2F (Geo)CH5FSi
  1910 SiMe4F, anionC4H12FSi
  1911 Difluorosilylene (Geo)F2Si
  1912 Silicon difluorideF2Si
  1913 DifluorosilaneH2F2Si
  1914 SiOF2OF2Si
  1915 TrifluorosilylF3Si


ΔHf: -263.4 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
SiO4N (BOJLER)
 H=-263.4 HR=PW91D
 Si     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.67896625 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.66881885 +1   96.0038986 +1    0.0000000 +0     1     2     0
  N     2.11221289 +1   81.5483491 +1  179.6889925 +1     1     3     2
  O     1.64141752 +1   96.2532543 +1  119.6534221 +1     1     2     3
  C     1.49445888 +1  106.4819253 +1  133.1792081 +1     4     1     5
  C     1.56062991 +1  106.1189722 +1  -24.0141245 +1     6     4     1
  O     1.39085073 +1  110.9828857 +1   28.6171382 +1     7     6     4
  C     1.41129141 +1  112.1014981 +1   -0.3643517 +1     2     1     3
  C     1.40976877 +1  113.3509331 +1    0.4364468 +1     3     1     2
  H     2.16604729 +1  128.1365877 +1 -141.8643874 +1     4     1     6
  H     1.78069322 +1   65.6506881 +1   81.2958778 +1    11     4     1
  H     2.00163554 +1  142.9289987 +1  146.2563394 +1     5     1     2
  H     1.80894288 +1   63.8587103 +1  105.7429012 +1    13     5     1
  H     1.10540214 +1  113.1170156 +1 -122.2433818 +1     6     4     7
  H     1.11248022 +1  109.5624809 +1 -119.1137886 +1     6     4    15
  H     1.10962913 +1  111.5529705 +1 -120.9124629 +1     7     6     8
  H     1.11026709 +1  111.0573871 +1 -122.0002532 +1     7     6    17
  H     1.10882374 +1  106.4163075 +1  122.0028894 +1     9     2     1
  H     1.10876548 +1  106.4579930 +1  116.2262767 +1     9     2    19
  H     1.10755093 +1  106.8117387 +1  121.2399379 +1    10     3     1
  H     1.10753025 +1  106.7490799 +1  116.6962832 +1    10     3    21
  H     1.03732631 +1  110.5115060 +1  -98.3623926 +1     4     1    11
  C     1.11046127 +1   36.4778740 +1  -36.6294003 +1    12    11     4
  C     1.11062009 +1   35.4359779 +1  -42.2178648 +1    14    13     5