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

ca(ii)o2 (tasfoi)   2749 Ca(II)O2 (TASFOI)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2739 Calcium oxide (Geo)OCa
  2740 Calcium monohydroxideHOCa
  2741 Calcium monohydroxide (Geo)HOCa
  2742 Calcium hydroxideH2O2Ca
  2743 Calcium hydroxide (Geo)H2O2Ca
  2744 Ca(II)(Cp)2O2 (TEYYIF) (Geo)C16H22O2Ca
  2745 Ca(II)(Cp)2O2 (TEYYIF)C16H22O2Ca
  2746 Ca(II)(Cp)2O2 (SEHPEA) (Geo)C16H24O2Ca
  2747 Ca(II)(Cp)2O2 (SEHPEA)C16H24O2Ca
  2748 Ca(II)O2 (TASFOI) (Geo)C8H10O4Ca
  2749 Ca(II)O2 (TASFOI) C8H10O4Ca
  2750 Ca(OH)2.(H2O)4H10O6Ca
  2751 Ca(OH)2.(H2O)4 (Geo)H10O6Ca
  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


ΔHf: -253.4 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)O2 (TASFOI)
 H=-253.4 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.11709666 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.11675518 +1  179.9788246 +1    0.0000000 +0     1     2     0
  C     1.27476774 +1   93.7274963 +1   90.5685486 +1     2     1     3
  C     1.45591768 +1  123.8400572 +1  179.9485277 +1     4     2     1
  C     1.33957997 +1  120.7506025 +1    0.1716194 +1     5     4     2
  C     1.48402269 +1  123.2374138 +1  179.9803805 +1     6     5     4
  H     1.08893932 +1  115.3963913 +1  179.9732580 +1     5     4     6
  H     1.09742456 +1  121.1539433 +1  179.9953392 +1     6     5     7
  H     1.10187113 +1  111.1359145 +1 -120.5526518 +1     7     6     5
  H     1.10184522 +1  111.1422754 +1 -118.8056592 +1     7     6    10
  H     1.09936221 +1  113.3281361 +1 -120.5965172 +1     7     6    11
  C     1.27480941 +1   93.7008147 +1 -179.8695637 +1     3     1     4
  O     1.27211448 +1  112.4763145 +1   -0.1374625 +1    13     3     1
  C     1.45590785 +1  123.8460352 +1  179.8904901 +1    13     3    14
  C     1.33963332 +1  120.7709932 +1    0.0713082 +1    15    13     3
  C     1.48397782 +1  123.2487335 +1 -179.9891892 +1    16    15    13
  H     1.10183240 +1  111.1419109 +1 -120.6127979 +1    17    16    15
  H     1.10182107 +1  111.1422024 +1 -118.8090332 +1    17    16    18
  H     1.09936786 +1  113.3236159 +1 -120.6016069 +1    17    16    19
  H     1.09744358 +1  121.1500868 +1  179.9957087 +1    16    15    17
  H     1.08896864 +1  115.3876925 +1  179.9899642 +1    15    13    16
  O     1.27189195 +1  112.4835795 +1 -179.9800770 +1     4     2     5