PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ca(ii)o6n2 (linyai)   2762 Ca(II)O6N2 (LINYAI)

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    #  Species Formula
  2752 Ca(++)(H2O)5.OHH11O6Ca
  2753 Ca(++)(H2O)5.OH (Geo)H11O6Ca
  2754 Ca(II)(H2O)6(2+) (BIHNIQ) (Geo)H12O6Ca
  2755 Ca(II)(H2O)6(2+) (BIHNIQ)H12O6Ca
  2756 Ca(II)O6 (BOLTIF) (Geo)C10H18O6Ca
  2757 Ca(II)O6 (BOLTIF)C10H18O6Ca
  2758 Ca(II)O7N2(2+) (CACRPB) (Geo)C18H38N2O7Ca
  2759 Ca(++)(Edta) (Geo)C10H12N2O8Ca
  2760 Ca(++)(Edta)C10H12N2O8Ca
  2761 Ca(II)O6N2 (LINYAI) (Geo)C10H14N4O8Ca
  2762 Ca(II)O6N2 (LINYAI) C10H14N4O8Ca
  2763 Ca(II)O8 (GEBPAE) (Geo)C4H12N2O10Ca
  2764 Ca(II)O8 (GEBPAE)C4H12N2O10Ca
  2765 Calcium hydrogen trisoxalate (Geo)C6H3O12Ca
  2766 Calcium hydrogen trisoxalateC6H3O12Ca
  2767 Nonactin-calcium (CAXHEO) (Geo)C40H64O12Ca
  2768 Ca(II)O10 (DUJJOH) (Geo)C16H32N2O12Ca
  2769 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2770 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca
  2771 Calcium monofluoride (Geo)FCa
  2772 Calcium monofluorideFCa


ΔHf: -412.0 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
Ca(II)O6N2 (LINYAI)
 H=-412.0 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.05034094 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.53481347 +1   73.1450359 +1    0.0000000 +0     1     2     0
  O     2.35377340 +1   73.1106760 +1 -161.1080136 +1     1     2     3
  N     2.78968782 +1  161.0814325 +1  -29.3012893 +1     3     1     2
  C     1.26471666 +1  116.8003201 +1   32.8721108 +1     2     1     3
  C     1.34205832 +1  102.5603906 +1  -17.1444563 +1     3     1     2
  C     1.34384788 +1   59.1740240 +1   13.8491740 +1     5     3     1
  C     1.34673055 +1   58.8702248 +1 -179.3630974 +1     5     3     8
  C     1.34506122 +1  138.7061847 +1 -172.9641223 +1     3     1     7
  O     4.09599564 +1  150.6179177 +1   84.0545318 +1     1     2     4
  O     2.20115370 +1   13.7820574 +1  170.9517522 +1    11     1     2
  N     2.49560495 +1   91.2890821 +1   -1.5741476 +1     1     2    11
  N     2.78640350 +1  164.0815385 +1  166.2195852 +1    13     1     2
  C     1.21490039 +1   14.9355783 +1 -164.9904094 +1    11     1    12
  C     1.34294829 +1  105.1824102 +1   -1.4455469 +1    13     1    12
  C     1.34486355 +1   59.2300621 +1   10.5737357 +1    14    13     1
  C     1.34534810 +1   58.8984696 +1  179.5395564 +1    14    13    17
  C     1.34305849 +1  136.0635148 +1 -176.9662012 +1    13     1    16
  H     1.09429728 +1  117.2641358 +1   -6.3068001 +1    10     3     1
  H     1.09503598 +1  116.4963043 +1  179.8821125 +1     9     5     3
  H     1.09939484 +1  117.6685675 +1 -179.4686755 +1     8     5     3
  H     1.10085045 +1  117.5662352 +1   -3.8692175 +1    19    13     1
  H     1.09565896 +1  116.6639558 +1  179.8405528 +1    18    14    13
  H     1.09969304 +1  117.6193338 +1 -179.9678884 +1    17    14    13
  H     0.97373154 +1  115.1576941 +1  -99.3978129 +1     4     1     2
  H     0.98243501 +1  108.7190268 +1  114.0568261 +1     4     1    26
  H     2.88130582 +1  135.7580399 +1  172.3686601 +1     1     2    13
  H     1.54403292 +1   78.7818387 +1  -57.9300548 +1    28     1     2
  H     4.46981163 +1   91.7446694 +1  -47.5962774 +1    26     4     1
  H     1.52179959 +1   92.2367762 +1   19.5104235 +1    30    26     4
  H     4.52195014 +1   37.7602175 +1  -96.4334031 +1     3     1    10
  H     1.53744138 +1   71.5729474 +1  -86.2420807 +1    32     3     1
  O     1.01175516 +1   51.4304863 +1   28.6245617 +1    28     1    29
  O     0.95818570 +1  114.7905834 +1   33.8248196 +1    30    26    31
  O     0.97112325 +1   68.1058957 +1   40.3351943 +1    32     3    33
  O     1.21568804 +1  127.1831252 +1  136.7477956 +1     6     2     1