Accuracy

mg(ii)(cp)co2 (huxsau)   1759 Mg(II)(Cp)CO2 (HUXSAU)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1749 Magnesium hydroxideHOMg
  1750 Magnesium hydride hydroxideH2OMg
  1751 Magnesium hydride hydroxide (Geo)H2OMg
  1752 Magnesium cyanide hydroxideHCNOMg
  1753 Magnesium cyanide hydroxide (Geo)HCNOMg
  1754 Magnesium di-hydroxideH2O2Mg
  1755 Magnesium di-hydroxide (Geo)H2O2Mg
  1756 Mg(II)C2O2 (DOBXIB) (Geo)C10H22O2Mg
  1757 Mg(II)C2O2 (DOBXIB)C10H22O2Mg
  1758 Mg(II)(Cp)CO2 (HUXSAU) (Geo)C18H26O2Mg
  1759 Mg(II)(Cp)CO2 (HUXSAU) C18H26O2Mg
  1760 MgHNO2 (Geo)HNO2Mg
  1761 MgH(ONO) (Geo)HNO2Mg
  1762 Mg(II)O4(2+) (INSMGC) (Geo)H8O4Mg
  1763 Mg(II)O4(2+) (INSMGC)H8O4Mg
  1764 Magnesium di-acetylacetonateC10H14O4Mg
  1765 Magnesium di-acetylacetonate (Geo)C10H14O4Mg
  1766 MgN3O2C16H11N5O4Mg
  1767 MgN3O2 (Geo)C16H11N5O4Mg
  1768 Mg(OH)2.4(H2O)H10O6Mg
  1769 Mg(OH)2.4(H2O) (Geo)H10O6Mg


ΔHf: -63.9 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
Mg(II)(Cp)CO2 (HUXSAU)
 H=-63.9 HR=PW91D
 Mg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.10423191 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10468227 +1   79.6839225 +1    0.0000000 +0     1     2     0
  C     2.21300483 +1  119.1893684 +1 -107.1604683 +1     1     2     3
  C     2.22172394 +1  105.4872120 +1 -158.0333747 +1     1     2     4
  C     1.44434422 +1  100.2762542 +1   53.8276895 +1     4     1     2
  H     1.06730206 +1  124.5263933 +1   87.2356776 +1     6     4     1
  C     1.38792049 +1  108.5663477 +1  177.1259791 +1     6     4     7
  H     1.06592123 +1  126.8326748 +1 -179.8938959 +1     8     6     4
  C     1.43072593 +1  108.4444892 +1  178.2146017 +1     8     6     9
  H     1.06596690 +1  124.7439894 +1 -177.4319817 +1    10     8     6
  C     2.30200511 +1   94.5469929 +1  149.1153034 +1     5     1     2
  H     1.06692570 +1  163.2664567 +1   89.2865486 +1    12     5     1
  C     1.38940872 +1   36.5703058 +1    1.4798223 +1    12     5    13
  H     1.06704777 +1  126.8069403 +1  177.1411838 +1    14    12     5
  H     1.07261815 +1  105.2111751 +1  161.6192117 +1     5     1    12
  C     1.44836640 +1   92.7946858 +1  127.1647017 +1     5     1    16
  H     1.06696274 +1  125.0114266 +1  -90.3678582 +1    17     5     1
  C     1.38973284 +1  108.4187047 +1 -176.6648893 +1    17     5    18
  H     1.06698618 +1  126.6628402 +1 -178.8635555 +1    19    17     5
  C     1.43665454 +1  114.9158645 +1  -83.5732044 +1     2     1     3
  H     1.10261321 +1  103.4042666 +1   80.1124355 +1    21     2     1
  H     1.10688125 +1  108.4942192 +1 -117.5803826 +1    21     2    22
  C     1.52956463 +1  105.8657796 +1 -121.1669229 +1    21     2    23
  H     1.10255943 +1  111.6357707 +1  -99.7163878 +1    24    21     2
  H     1.10238363 +1  111.7307836 +1 -118.7001601 +1    24    21    25
  C     1.54287375 +1  104.9257639 +1 -121.0710198 +1    24    21    26
  H     1.10307316 +1  111.4734879 +1  116.8627423 +1    27    24    21
  H     1.10281787 +1  111.0532180 +1  118.0426601 +1    27    24    28
  C     1.43816966 +1  113.1942154 +1 -126.0195686 +1     2     1    21
  H     1.10639827 +1  108.1587893 +1   34.8764765 +1    30     2     1
  H     1.10828310 +1  103.0491003 +1 -116.8002128 +1    30     2    31
  C     1.43711995 +1  111.4122298 +1 -174.1700928 +1     3     1     2
  H     1.10785777 +1  108.2243043 +1   29.7800638 +1    33     3     1
  H     1.10435199 +1  103.1589587 +1 -117.7231576 +1    33     3    34
  C     1.52734508 +1  106.3405662 +1 -121.1442688 +1    33     3    35
  H     1.10217629 +1  112.1252633 +1 -146.1150321 +1    36    33     3
  H     1.10341917 +1  111.4878170 +1 -119.0675415 +1    36    33    37
  C     1.54030690 +1  104.3522335 +1 -119.8366265 +1    36    33    38
  H     1.10506386 +1  111.0517217 +1 -103.7003562 +1    39    36    33
  H     1.10169961 +1  111.4556994 +1 -118.0141758 +1    39    36    40
  C     1.44071533 +1  113.2793998 +1  124.7622860 +1     3     1    33
  H     1.10230796 +1  103.1889813 +1   99.9898350 +1    42     3     1
  H     1.10985198 +1  107.6344764 +1 -116.6579742 +1    42     3    43
  C     1.44585212 +1   94.7127411 +1 -107.2404069 +1     4     1     6
  H     1.07041135 +1  124.3096444 +1  -83.0483459 +1    45     4     1
  H     1.07966060 +1  100.2054515 +1 -125.2045653 +1     4     1    45