Accuracy

ca(ii)(en)3   2735 Calcium trisethylenediamine

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    #  Species Formula
  2725 Potassium chloride, dimerCl2K2
  2726 Calcium, dicationCa
  2727 Calcium, cationCa
  2728 Calcium, atomCa
  2729 Calcium hydride (CaH) (Geo)HCa
  2730 Calcium hydrideHCa
  2731 Calcium monoamide (Geo)H2NCa
  2732 Calcium cyanide (Geo)C2N2Ca
  2733 Calcium isocyanide (Geo)C2N2Ca
  2734 Ca(II)N6(2+) (QAKGAL) (Geo)H18N6Ca
  2735 Calcium trisethylenediamine C6H24N6Ca
  2736 Calcium trisethylenediamine (Geo)C6H24N6Ca
  2737 Calcium oxideOCa
  2738 Calcium oxide (Geo)OCa
  2739 Calcium monohydroxideHOCa
  2740 Calcium monohydroxide (Geo)HOCa
  2741 Calcium hydroxideH2O2Ca
  2742 Calcium hydroxide (Geo)H2O2Ca
  2743 Ca(II)(Cp)2O2 (TEYYIF) (Geo)C16H22O2Ca
  2744 Ca(II)(Cp)2O2 (TEYYIF)C16H22O2Ca
  2745 Ca(II)(Cp)2O2 (SEHPEA) (Geo)C16H24O2Ca


ΔHf: 204.6 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
Calcium trisethylenediamine
 H=204.6 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.54637103 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.55015083 +1   76.1095123 +1    0.0000000 +0     1     2     0
  N     2.54988868 +1   92.6656202 +1   98.7204238 +1     1     2     3
  N     2.54912879 +1  162.8215555 +1  -48.4741225 +1     1     2     4
  N     2.54586340 +1   94.1251365 +1  141.9884597 +1     1     2     5
  N     2.54512756 +1  100.1753236 +1   76.7271469 +1     1     2     6
  C     1.49292612 +1  100.6227012 +1   17.0118262 +1     3     1     2
  C     1.49302274 +1  100.6618016 +1   17.2287338 +1     2     1     3
  C     1.49297277 +1  100.5703383 +1   67.6167845 +1     5     1     2
  C     1.49297143 +1  100.6209830 +1 -149.8199791 +1     4     1     2
  C     1.49307603 +1  100.6830810 +1  -75.0148430 +1     7     1     2
  C     1.49309833 +1  100.4898924 +1  116.9065395 +1     6     1     2
  H     1.11454831 +1  109.4074096 +1   72.0972924 +1     8     3     1
  H     1.11460651 +1  109.4114592 +1   71.8657234 +1     9     2     1
  H     1.11457914 +1  109.4057164 +1   71.8423735 +1    10     5     1
  H     1.11455440 +1  109.4015842 +1   72.0643797 +1    11     4     1
  H     1.11469156 +1  109.4003547 +1   72.3530461 +1    12     7     1
  H     1.11457347 +1  109.4289149 +1   71.7564668 +1    13     6     1
  H     1.12042741 +1  111.5085566 +1  115.5049252 +1    13     6    19
  H     1.12038658 +1  111.5275748 +1  115.5341019 +1     8     3    14
  H     1.12037581 +1  111.5104632 +1  115.4964787 +1    12     7    18
  H     1.12038442 +1  111.5193875 +1  115.5179533 +1     9     2    15
  H     1.12036685 +1  111.5187976 +1  115.5146350 +1    10     5    16
  H     1.12034399 +1  111.5188779 +1  115.5291755 +1    11     4    17
  H     1.02484034 +1  116.6050065 +1  118.4459635 +1     2     1     9
  H     1.02457862 +1  116.5010893 +1  118.3839378 +1     3     1     8
  H     1.02466475 +1  116.6482530 +1  118.4076595 +1     5     1    10
  H     1.02459925 +1  116.5759990 +1  118.4152691 +1     4     1    11
  H     1.02471761 +1  116.5770096 +1  118.3233658 +1     6     1    13
  H     1.02484595 +1  116.6155011 +1  118.4659407 +1     7     1    12
  H     1.02513816 +1  114.9252923 +1  123.6580350 +1     2     1    26
  H     1.02523056 +1  114.8954820 +1  123.6412688 +1     7     1    31
  H     1.02508569 +1  115.0248220 +1  123.6915217 +1     3     1    27
  H     1.02506636 +1  114.9559218 +1  123.6900361 +1     4     1    29
  H     1.02505423 +1  114.9510695 +1  123.7340163 +1     5     1    28
  H     1.02521939 +1  115.1091441 +1  123.8048952 +1     6     1    30