Accuracy

mgn3o2r   1767 MgN3O2 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1757 Mg(II)C2O2 (DOBXIB)C10H22O2Mg
  1758 Mg(II)(Cp)CO2 (HUXSAU) (Geo)C18H26O2Mg
  1759 Mg(II)(Cp)CO2 (HUXSAU)C18H26O2Mg
  1760 MgHNO2 (Geo)HNO2Mg
  1761 MgH(ONO) (Geo)HNO2Mg
  1762 Mg(II)O4(2+) (INSMGC) (Geo)H8O4Mg
  1763 Mg(II)O4(2+) (INSMGC)H8O4Mg
  1764 Magnesium di-acetylacetonateC10H14O4Mg
  1765 Magnesium di-acetylacetonate (Geo)C10H14O4Mg
  1766 MgN3O2C16H11N5O4Mg
  1767 MgN3O2 (Geo) C16H11N5O4Mg
  1768 Mg(OH)2.4(H2O)H10O6Mg
  1769 Mg(OH)2.4(H2O) (Geo)H10O6Mg
  1770 Mg(II)(H2O)5.OHH11O6Mg
  1771 Mg(II)(H2O)5.OH (Geo)H11O6Mg
  1772 Mg(++)(H2O)6H12O6Mg
  1773 Mg(++)(H2O)6 (Geo)H12O6Mg
  1774 Mg(II)O6 (DACAMG) (Geo)C10H18O6Mg
  1775 Mg(II)O6 (DACAMG)C10H18O6Mg
  1776 Mg(II)O6 (FELGUY) (Geo)C4H14O8Mg
  1777 Mg(II)O6 (FELGUY)C4H14O8Mg


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
MgN3O2
 <Mg-O> <Mg-O><O-Mg-O> <Mg-N><><> <Mg-N><><> <Mg-N> GR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.20796900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.99912200 +1   79.4291050 +1    0.0000000 +0     1     2     0
  N     2.03383100 +1  155.2212915 +1  151.0648657 +1     1     2     3
  N     2.20079700 +1   95.7825174 +1 -110.4390132 +1     1     2     3
  N     2.43229000 +1   98.3173606 +1  116.4428272 +1     4     1     2
  N     2.65362357 +1   84.2597388 +1 -146.2915039 +1     1     2     5
  N     2.47448832 +1  107.7539268 +1  178.5499040 +1     4     1     6
  C     1.22851136 +1  107.0300984 +1   -3.8473898 +1     2     1     3
  H     2.75350631 +1   80.4921270 +1  159.1550402 +1     6     4     1
  H     2.75296238 +1  111.4489127 +1    3.3947598 +1    10     6     4
  C     1.07284623 +1   62.6160613 +1   -1.6684298 +1    10     6    11
  C     1.30040710 +1   25.9411104 +1   -1.6069696 +1     6     4    10
  C     1.36531538 +1  122.7102362 +1 -173.0332855 +1     5     1     2
  C     1.42212362 +1  120.3116594 +1 -176.6095110 +1    14     5     1
  C     1.38098936 +1  119.3386779 +1   -0.5280575 +1    15    14     5
  H     1.09110769 +1  120.4254895 +1 -179.9988993 +1    16    15    14
  C     1.40196796 +1  119.7174512 +1  179.9367184 +1    16    15    17
  C     1.35407751 +1  117.6108219 +1 -177.3913145 +1     5     1    14
  H     3.87792412 +1  177.8614124 +1  -48.0275146 +1     7     1     2
  H     1.96234911 +1   93.1140797 +1 -175.7631779 +1     9     2     1
  C     1.07332246 +1   48.8956176 +1   -1.9749507 +1    11    10     6
  C     1.29181886 +1   24.5483903 +1 -155.7998097 +1     8     4     1
  C     1.35721804 +1  121.5447607 +1 -133.3474813 +1     7     1    20
  C     1.41730900 +1  121.2192227 +1  177.8918464 +1    24     7     1
  C     1.09081020 +1    0.1819583 +1  -70.6209454 +1    20     7    24
  C     1.39809494 +1  120.2969320 +1 -179.8910208 +1    26    20    25
  C     1.34684966 +1  119.1103578 +1  178.7193881 +1     7     1    24
  O     2.24281439 +1  144.4058030 +1    3.1248466 +1     3     1     2
  O     0.99486701 +1   37.7652944 +1  179.9397552 +1    21     9     2
  C     1.19851145 +1   24.7574085 +1   -0.7345647 +1    29     3     1
  H     1.08974639 +1  118.5463262 +1  179.9444562 +1    15    14    16
  H     1.08535794 +1  120.5846365 +1 -179.6541620 +1    18    16    15
  H     1.10133239 +1  115.6070508 +1   -3.3673027 +1    19     5     1
  H     1.08838606 +1  119.2470718 +1 -179.3131370 +1    25    24     7
  H     1.08479591 +1  120.7818738 +1   -0.3408339 +1    27    26    20
  H     1.09790906 +1  115.4113098 +1    2.1147758 +1    28     7     1