Accuracy

ca(ii)n6o (bukzuc)   2782 Ca(II)N6O (BUKZUC)

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    #  Species Formula
  2772 Ca(++)(H2O)5.FH10O5FCa
  2773 Ca(++)(H2O)5.F (Geo)H10O5FCa
  2774 Calcium difluoride (Geo)F2Ca
  2775 Calcium difluorideF2Ca
  2776 Calcium sulfideSCa
  2777 Calcium sulfide (Geo)SCa
  2778 CaSO4.(H2O)2 (Geo)H4O6SCa
  2779 Ca(++)(H2S)2H4S2Ca
  2780 Ca(++)(H2S)2 (Geo)H4S2Ca
  2781 Ca(II)N6O (BUKZUC) (Geo)C22H18N6OS2Ca
  2782 Ca(II)N6O (BUKZUC) C22H18N6OS2Ca
  2783 Calcium monochloride (Geo)ClCa
  2784 Calcium monochlorideClCa
  2785 Calcium hydroxide fluorideHOClCa
  2786 Ca(++)(H2O)5.ClH10O5ClCa
  2787 Ca(++)(H2O)5.Cl (Geo)H10O5ClCa
  2788 Calcium dichloride (Geo)Cl2Ca
  2789 Calcium dichlorideCl2Ca
  2790 Ca(II)Cl4O2(2-) (DILXOL) (Geo)H4O2Cl4Ca
  2791 Ca(II)Cl4O2(2-) (DILXOL)H4O2Cl4Ca
  2792 Ca(II)2O12Cl2(2+) (NADQEP) (Geo)C12H28O14Cl2Ca2


ΔHf: 25.1 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)N6O (BUKZUC)
 H=25.1 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.30242049 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.39781410 +1   74.3975982 +1    0.0000000 +0     1     2     0
  N     2.54965539 +1   87.2390325 +1  -68.6476770 +1     1     2     3
  N     2.52325661 +1  135.7485436 +1  -51.7514166 +1     1     2     4
  N     2.79820343 +1   84.4219936 +1 -176.0193796 +1     1     2     5
  N     2.55221406 +1  141.0240628 +1  -36.6002433 +1     1     2     6
  C     1.17525841 +1  146.2333865 +1    8.5778151 +1     2     1     3
  S     1.61702830 +1  178.1748312 +1    5.6665791 +1     8     2     1
  C     3.44075777 +1  111.3396750 +1  108.0756248 +1     1     2     7
  S     1.61485136 +1  168.6812039 +1 -118.6581000 +1    10     1     2
  C     1.34271630 +1  118.4698052 +1   47.4898121 +1     4     1     2
  C     1.40521338 +1  122.1064205 +1  139.9746513 +1    12     4     1
  C     1.38945228 +1  118.7004160 +1   -0.5959635 +1    13    12     4
  C     1.39693223 +1  119.4444505 +1    1.3218841 +1    14    13    12
  C     1.35398378 +1  111.4708588 +1  143.8556123 +1     4     1    12
  C     1.35406292 +1  116.5039468 +1   68.1046015 +1     5     1     2
  C     1.39960296 +1  122.0106246 +1 -173.1549776 +1    17     5     1
  C     1.39650029 +1  118.6347557 +1   -0.9448896 +1    18    17     5
  C     1.38961989 +1  119.3277681 +1    0.3939286 +1    19    18    17
  C     1.34210473 +1  124.0243316 +1 -173.3307419 +1     5     1    17
  C     1.34442683 +1  111.7088119 +1   40.7023338 +1     6     1     2
  C     1.40290014 +1  122.3476093 +1  113.2392097 +1    22     6     1
  C     1.39127689 +1  118.7959561 +1   -0.4437418 +1    23    22     6
  C     1.39767563 +1  119.3610683 +1   -0.0204513 +1    24    23    22
  C     1.35469327 +1   97.3616556 +1  124.6842216 +1     6     1    22
  C     1.35256517 +1  114.8620486 +1   61.9502304 +1     7     1     2
  C     1.40207150 +1  122.1622108 +1  179.1073835 +1    27     7     1
  C     1.39302196 +1  118.6795976 +1   -0.2604774 +1    28    27     7
  C     1.39328200 +1  119.2681306 +1    0.2398963 +1    29    28    27
  C     1.34494250 +1  126.3627715 +1  178.9984633 +1     7     1    27
  H     0.97822730 +1  118.1766358 +1    6.2949210 +1     3     1     2
  H     1.10429279 +1  116.5748976 +1  178.6640556 +1    12     4    13
  H     1.08816796 +1  120.1189004 +1 -179.6682775 +1    13    12    14
  H     1.09053375 +1  120.5971623 +1  179.7376016 +1    14    13    15
  H     1.08594460 +1  120.3381846 +1  179.7152556 +1    15    14    13
  H     1.08676563 +1  120.9886825 +1  179.0100453 +1    18    17    19
  H     1.09086797 +1  120.0343261 +1  179.7417594 +1    19    18    20
  H     1.08880788 +1  121.1753052 +1 -179.8885288 +1    20    19    18
  H     1.10565237 +1  116.7889471 +1   -6.4123513 +1    21     5     1
  H     1.10106999 +1  115.9138045 +1 -179.8179332 +1    22     6    23
  H     1.08855415 +1  120.2830598 +1 -178.6930979 +1    23    22    24
  H     1.09319452 +1  120.7517442 +1 -178.5233541 +1    24    23    25
  H     1.08886979 +1  120.4474070 +1 -177.7746862 +1    25    24    23
  H     1.08872145 +1  120.4857158 +1  179.9296656 +1    28    27    29
  H     1.09114654 +1  120.3003664 +1 -179.8965922 +1    29    28    30
  H     1.08656996 +1  120.9499173 +1 -179.8480920 +1    30    29    28
  H     1.09687112 +1  116.5302764 +1    1.1729612 +1    31     7     1
  H     0.97861042 +1  111.8731267 +1  117.6189748 +1     3     1    32
  N     1.17480432 +1   10.5048772 +1   66.9544306 +1    10     1     2