Accuracy

Ti(III)Cp2I (PEMKOH)   5903 Ti(III)Cp2I (PEMKOH)

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    #  Species Formula
  5893 Ca(++)(H2O)5.I (Geo)H10O5CaI
  5894 Scandium(I) iodideScI
  5895 Scandium(I) iodide (Geo)ScI
  5896 Scandium NH2 CH3 I (Geo)CH5NScI
  5897 Scandium(III) oxide iodideOScI
  5898 Scandium(III) oxide iodide (Geo)OScI
  5899 TiITiI
  5900 Titanium(I) iodide (Geo)TiI
  5901 Titanium(I) iodideTiI
  5902 Ti(III)Cp2I (PEMKOH) (Geo)C18H26TiI
  5903 Ti(III)Cp2I (PEMKOH) C18H26TiI
  5904 Vanadium(I) iodideVI
  5905 Vanadium(I) iodide (Geo)VI
  5906 Vanadium(V) iodide dioxideO2VI
  5907 Vanadium(V) iodide dioxide (Geo)O2VI
  5908 Chromium(I) iodideCrI
  5909 Chromium(I) iodide (Geo)CrI
  5910 Manganese(I) iodideMnI
  5911 Manganese(I) iodide (Geo)MnI
  5912 Mn(CO)3N2I (YOMHEN) (Geo)C13H8N2O3MnI
  5913 Mn(CO)3N2I (YOMHEN)C13H8N2O3MnI


ΔHf: -63.7 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.
  
 UHF PM7
Ti(III)Cp2I (PEMKOH)
 H=-63.7 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ti     2.83678488 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.38926755 +1  141.7470288 +1    0.0000000 +0     2     1     0
  C     1.42945009 +1   71.1081415 +1   50.6793700 +1     3     2     1
  C     1.46166288 +1  107.7560868 +1  -64.1574702 +1     4     3     2
  C     1.43207384 +1  107.9227789 +1    1.1853650 +1     5     4     3
  C     1.44826385 +1  108.0132954 +1    2.5719765 +1     6     5     4
  C     2.34421135 +1  115.9706597 +1  151.4906908 +1     2     1     3
  C     1.45642975 +1   72.2665792 +1   29.6633913 +1     8     2     1
  C     1.43562322 +1  107.9494909 +1   64.4951330 +1     9     8     2
  C     1.45031400 +1  108.0342077 +1   -1.9289191 +1    10     9     8
  C     1.42871952 +1   73.0669708 +1  115.6032130 +1     8     2     9
  C     1.48267668 +1  135.4479496 +1  122.3517255 +1     3     2     4
  C     1.48300231 +1  126.1819843 +1 -165.7047235 +1     4     3     5
  C     1.48332418 +1  123.4066007 +1 -164.3613786 +1     5     4     6
  C     1.48136489 +1  127.1525735 +1 -170.0649256 +1     6     5     7
  C     1.48317951 +1  131.5999110 +1  122.8938352 +1     8     2    12
  C     1.48292355 +1  123.7038488 +1  165.3734979 +1     9     8    10
  C     1.48147153 +1  126.7152530 +1  169.2715245 +1    10     9    11
  C     1.48398018 +1  125.1128386 +1  165.9722052 +1    11    10     9
  H     1.08153628 +1  124.5542692 +1 -166.8585008 +1     7     6     5
  H     1.08002219 +1  125.4544968 +1  129.9926414 +1    12     8     2
  H     1.10487673 +1  109.6745187 +1 -172.6284318 +1    13     3     2
  H     1.09979255 +1  112.7863462 +1  118.8615996 +1    13     3    23
  H     1.09935118 +1  112.5925028 +1  122.2254944 +1    13     3    24
  H     1.10345517 +1  110.2609768 +1   90.3674943 +1    14     4     3
  H     1.10143167 +1  112.2572890 +1  119.1344191 +1    14     4    26
  H     1.09923849 +1  112.4792976 +1  121.0133509 +1    14     4    27
  H     1.10314026 +1  110.2111034 +1   64.5545594 +1    15     5     4
  H     1.10095909 +1  112.7180480 +1  119.4516696 +1    15     5    29
  H     1.10120409 +1  112.6273458 +1  121.1271301 +1    15     5    30
  H     1.10354044 +1  110.1487490 +1   95.5487244 +1    16     6     5
  H     1.10157811 +1  112.8551703 +1 -119.4843015 +1    16     6    32
  H     1.10141947 +1  112.4843051 +1 -121.0401440 +1    16     6    33
  H     1.09928251 +1  112.4085009 +1  -70.5792366 +1    17     8     2
  H     1.10146916 +1  112.3507750 +1  121.0269744 +1    17     8    35
  H     1.10364107 +1  110.2203606 +1  119.2158754 +1    17     8    36
  H     1.10122458 +1  112.6358897 +1   52.7748240 +1    18     9     8
  H     1.10083853 +1  112.8548640 +1  121.2469347 +1    18     9    38
  H     1.10352789 +1  110.1348994 +1  119.3960720 +1    18     9    39
  H     1.10173128 +1  112.5321543 +1  139.3822498 +1    19    10     9
  H     1.10332876 +1  110.1994076 +1  119.3959294 +1    19    10    41
  H     1.10110169 +1  112.7554008 +1  119.6271049 +1    19    10    42
  H     1.09913399 +1  112.4582206 +1  167.2668974 +1    20    11    10
  H     1.10088786 +1  112.2988398 +1 -121.1647879 +1    20    11    44
  H     1.10352837 +1  110.2198931 +1 -119.2424487 +1    20    11    45