Accuracy

Ti(Cp)2(m-Tol)2   2888 Ti(Cp)2(m-Tol)2

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    #  Species Formula
  2878 Titanium, atomTi
  2879 TiH4H4Ti
  2880 TiH4 (Geo)H4Ti
  2881 Ti(C5H5)2 D5dC10H10Ti
  2882 Bicyclopentadienyl dimethyl titaniumC12H16Ti
  2883 Ti(IV)C14 (LIKRAY) (Geo)C20H16Ti
  2884 Ti(IV)C14C20H16Ti
  2885 Titanium (neo-C5H11)4C20H44Ti
  2886 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2887 Ti(Cp)2(CH2C6H5)2C24H24Ti
  2888 Ti(Cp)2(m-Tol)2 C24H24Ti
  2889 Ti(Cp)2(p-Tol)2C24H24Ti
  2890 Ti(IV)C13 (KORFIG) (Geo)C24H38Ti
  2891 Tetrabenzyl titaniumC28H28Ti
  2892 Ti(CH2C6H5)4C28H28Ti
  2893 Ti(NH2)4 (Geo)H8N4Ti
  2894 Ti(NHMe)4 (Geo)C4H16N4Ti
  2895 Titanium tetra(diethylamine)C16H40N4Ti
  2896 Ti(II)(NH3)6H18N6Ti
  2897 Ti(II)(NH3)6 (Geo)H18N6Ti
  2898 Ti(III)(CN)6 2T2gC6N6Ti


ΔHf: 62.7 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(m-Tol)2
 H=62.7 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.41550915 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43024873 +1   72.4781142 +1    0.0000000 +0     2     1     0
  C     1.43194360 +1  108.2760967 +1   62.2948482 +1     3     2     1
  C     1.44629527 +1  107.7020668 +1    1.0665315 +1     4     3     2
  C     1.43489415 +1   72.1903735 +1  116.2797408 +1     2     1     3
  C     2.39220150 +1  154.1418542 +1   19.9616599 +1     1     2     3
  C     1.43672411 +1   73.1676765 +1  150.9846253 +1     7     1     2
  C     1.42953935 +1  107.9987593 +1   64.5048743 +1     8     7     1
  C     1.43194477 +1  108.3186350 +1   -1.9213987 +1     9     8     7
  C     1.44579941 +1  107.7338073 +1    1.5576927 +1    10     9     8
  C     2.15402669 +1   91.5979207 +1   41.2468410 +1     1     2     7
  C     2.14243721 +1   79.3807005 +1  110.5368951 +1     1     2    12
  C     1.39727445 +1  127.0955673 +1  -78.4456547 +1    12     1     2
  C     1.39613836 +1  120.6729807 +1  177.4560245 +1    14    12     1
  C     1.39731993 +1  119.9457952 +1    0.7005834 +1    15    14    12
  C     1.39038314 +1  119.5135850 +1    1.3198270 +1    16    15    14
  C     1.39636068 +1  120.5434458 +1   -0.8654904 +1    17    16    15
  C     1.39532864 +1  129.4510301 +1  114.0043569 +1    13     1     2
  C     1.39746012 +1  120.6071677 +1  176.7856229 +1    19    13     1
  C     1.39626236 +1  119.9405569 +1    0.6924465 +1    20    19    13
  C     1.39126809 +1  119.5471787 +1    1.3769012 +1    21    20    19
  C     1.39579342 +1  120.5451195 +1   -0.8383853 +1    22    21    20
  H     1.08227710 +1  130.7567841 +1  121.5166834 +1     2     1     6
  H     1.08352637 +1  124.9704197 +1  169.2942751 +1     3     2     4
  H     1.08045085 +1  125.4106533 +1  165.6412413 +1     4     3     5
  H     1.08073373 +1  125.1522022 +1  165.3240639 +1     5     4     3
  H     1.08334873 +1  125.3238011 +1  127.5064235 +1     6     2     1
  H     1.08415251 +1  130.6313206 +1 -122.3497294 +1     7     1     8
  H     1.08223552 +1  125.2255894 +1  167.9350237 +1     8     7     9
  H     1.08297137 +1  125.1143259 +1  169.7876428 +1     9     8    10
  H     1.08057473 +1  125.2907931 +1  165.3137477 +1    10     9    11
  H     1.08067420 +1  125.2057787 +1  165.3592995 +1    11    10     9
  H     1.08895377 +1  120.7608512 +1  179.4198344 +1    14    12    15
  C     1.49298239 +1  120.4657403 +1  179.8914188 +1    15    14    16
  H     1.08491722 +1  120.1791675 +1  179.3827544 +1    16    15    17
  H     1.08865409 +1  119.9187189 +1  179.6142203 +1    17    16    18
  H     1.09428872 +1  117.4066504 +1  176.9757260 +1    18    17    16
  H     1.08851093 +1  120.8297550 +1  179.4350883 +1    19    13    20
  C     1.49301488 +1  119.8782089 +1  179.1970427 +1    20    19    21
  H     1.08499131 +1  120.2761512 +1  179.2848213 +1    21    20    22
  H     1.08875964 +1  119.9261405 +1  179.5253415 +1    22    21    23
  H     1.09580582 +1  117.3275246 +1  176.6165529 +1    23    22    21
  H     1.09946827 +1  111.1855531 +1  120.6625659 +1    35    15    14
  H     1.09943570 +1  111.1743574 +1  119.3428497 +1    35    15    44
  H     1.09756693 +1  112.7902507 +1  120.3177556 +1    35    15    45
  H     1.10035432 +1  110.6072082 +1  -85.7765809 +1    40    20    19
  H     1.09785095 +1  112.3727948 +1 -119.6870027 +1    40    20    47
  H     1.09820835 +1  112.1806521 +1 -120.6035541 +1    40    20    48