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

ca(ii)2o12cl2(2plus) (nadqep)   2794 Ca(II)2O12Cl2(2+) (NADQEP)

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    #  Species Formula
  2784 Calcium monochloride (Geo)ClCa
  2785 Calcium monochlorideClCa
  2786 Calcium hydroxide fluorideHOClCa
  2787 Ca(++)(H2O)5.ClH10O5ClCa
  2788 Ca(++)(H2O)5.Cl (Geo)H10O5ClCa
  2789 Calcium dichloride (Geo)Cl2Ca
  2790 Calcium dichlorideCl2Ca
  2791 Ca(II)Cl4O2(2-) (DILXOL) (Geo)H4O2Cl4Ca
  2792 Ca(II)Cl4O2(2-) (DILXOL)H4O2Cl4Ca
  2793 Ca(II)2O12Cl2(2+) (NADQEP) (Geo)C12H28O14Cl2Ca2
  2794 Ca(II)2O12Cl2(2+) (NADQEP) C12H28O14Cl2Ca2
  2795 Scandium, cationSc
  2796 Scandium, atomSc
  2797 Scandium, anionSc
  2798 Trimethyl scandium (Geo)C3H9Sc
  2799 Bicyclopentadienyl scandiumC10H10Sc
  2800 Sc(III)Cp2Me (FEDSUC a)C11H13Sc
  2801 Sc(III)C11 (BEBRUW a)C12H15Sc
  2802 Tricyclopentadienyl scandium (Geo)C15H15Sc
  2803 Tricyclopentadienyl Scandium(III)C15H15Sc
  2804 Sc(III)Cp2Me (FEDSUC) (Geo)C21H33Sc


ΔHf: -571.6 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.
  
 CHARGE=2 PM7
Ca(II)2O12Cl2(2+) (NADQEP)
 H=-571.6 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ca     3.50198496 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.14154428 +1   35.4325144 +1    0.0000000 +0     1     2     0
 Cl     2.96256754 +1   58.1960526 +1   77.5609604 +1     2     1     3
  O     2.32018115 +1  112.9171451 +1   44.5839820 +1     2     1     4
  O     4.19490527 +1  140.6183819 +1  150.5318951 +1     1     2     3
  H     0.99135096 +1   88.7430914 +1 -121.4134659 +1     6     1     2
  C     3.11728365 +1  124.4630245 +1   77.4060902 +1     1     2     6
  H     1.11063370 +1  110.4378953 +1  -52.0096441 +1     8     1     2
  H     1.11605831 +1  137.6494987 +1  158.6446020 +1     8     1     9
  C     1.50973121 +1   65.7934901 +1   95.5135031 +1     8     1    10
  C     1.41267311 +1   78.9475990 +1 -111.3928109 +1     6     1     7
  H     1.11118273 +1  103.8989074 +1 -119.0306689 +1    12     6     1
  H     1.11064200 +1  111.6374877 +1 -117.0535318 +1    12     6    13
  O     2.26040439 +1  105.1876706 +1   90.6380534 +1     1     2     8
  H     1.00393589 +1  118.0512040 +1  -96.6921005 +1    15     1     2
  O     2.27972015 +1  105.5244247 +1 -161.8072584 +1     1     2    15
  H     1.00713078 +1  128.3815381 +1 -152.6870112 +1    17     1     2
  C     1.41518564 +1  107.9609917 +1  125.3865066 +1    15     1    16
  H     1.11708537 +1  103.8962230 +1   89.7449453 +1    19    15     1
  H     1.10660609 +1  110.8729161 +1  117.2337045 +1    19    15    20
  C     1.28816398 +1  108.8012553 +1 -117.0254497 +1     3     1     2
  C     1.41337336 +1  113.1484639 +1  148.4605203 +1    17     1    18
  H     1.11238487 +1  106.4694874 +1  115.0377121 +1    23    17     1
  H     1.10820538 +1  110.3825208 +1  119.1970711 +1    23    17    24
  O     2.32234656 +1  112.9412047 +1  -99.3520235 +1     1     2    17
  H     0.96533472 +1  128.1658290 +1 -151.6431824 +1    26     1     2
  H     0.96926290 +1  126.3698418 +1 -178.0801465 +1    26     1    27
  O     2.38695044 +1   83.7585423 +1  141.2806473 +1    23    17    25
  O     2.30933231 +1  105.6528890 +1  171.9291792 +1     2     1     5
  H     1.00115377 +1  121.4570733 +1    9.3166855 +1    30     2     1
  C     1.41729465 +1  111.1405898 +1  132.2710634 +1    30     2    31
  H     1.11060379 +1  110.4764985 +1  -98.5413568 +1    32    30     2
  H     1.11619437 +1  107.4875513 +1 -119.1507083 +1    32    30    33
  C     1.50975996 +1  106.1668779 +1 -119.1307995 +1    32    30    34
  O     1.21863441 +1  121.7215833 +1   10.1200311 +1    35    32    30
  O     2.26172034 +1  105.1284827 +1  -72.1171537 +1     2     1    30
  H     1.00432040 +1  117.8141742 +1   95.8971340 +1    37     2     1
  C     1.41535358 +1  107.8342917 +1 -124.9924766 +1    37     2    38
  H     1.11716743 +1  103.8311012 +1  -89.8088452 +1    39    37     2
  H     1.10666043 +1  110.8397080 +1 -117.0116961 +1    39    37    40
  C     1.28813069 +1   35.4621685 +1 -141.6558592 +1    29    23    17
  O     2.36363745 +1   87.4567411 +1  153.4581453 +1    22     3     1
  H     1.00713676 +1  142.1059913 +1 -166.2489367 +1    43    22     3
  C     1.41350262 +1   38.4114087 +1  -49.3816220 +1    43    22    44
  H     1.11232851 +1  106.3926333 +1 -117.8492992 +1    45    43    22
  H     1.10809471 +1  110.4082228 +1 -119.2629581 +1    45    43    46
  H     0.96533899 +1  128.2592534 +1  153.8732417 +1     5     2     1
  H     0.96920064 +1  126.2705854 +1  179.3235324 +1     5     2    48
  C     1.51848636 +1  119.6846038 +1 -178.1005731 +1    35    32    36
  O     1.41258682 +1  106.1770922 +1  128.7503200 +1    50    35    32
  H     0.99111643 +1  110.7041248 +1   83.9150836 +1    51    50    35
  H     1.11124957 +1  113.8371967 +1 -113.7116760 +1    50    35    51
  H     1.11058050 +1  112.2203897 +1 -124.0145834 +1    50    35    53
 Cl     2.67050628 +1   98.0222116 +1  -44.7908213 +1    31    30     2
  O     1.41692207 +1   43.6692547 +1 -155.5481175 +1     8     1    11
  H     1.00094355 +1  110.4345899 +1 -138.4871773 +1    56     8     1
  O     1.21845440 +1  121.7413075 +1  -27.5464093 +1    11     8     1