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

Ti(IV)C14 (LIKRAY)   2885 Ti(IV)C14

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    #  Species Formula
  2875 Sc(III)2Cp4Cl2 (DCCPSC) (Geo)C20H20Cl2Sc2
  2876 Sc(III)3Cp6F3 (DOFGAG) (Geo)C30H30F3Sc3
  2877 Sc(III)3Cp6F3 (DOFGAG)C30H30F3Sc3
  2878 Titanium, cationTi
  2879 Titanium, atomTi
  2880 TiH4H4Ti
  2881 TiH4 (Geo)H4Ti
  2882 Ti(C5H5)2 D5dC10H10Ti
  2883 Bicyclopentadienyl dimethyl titaniumC12H16Ti
  2884 Ti(IV)C14 (LIKRAY) (Geo)C20H16Ti
  2885 Ti(IV)C14 C20H16Ti
  2886 Titanium (neo-C5H11)4C20H44Ti
  2887 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2888 Ti(Cp)2(CH2C6H5)2C24H24Ti
  2889 Ti(Cp)2(m-Tol)2C24H24Ti
  2890 Ti(Cp)2(p-Tol)2C24H24Ti
  2891 Ti(IV)C13 (KORFIG) (Geo)C24H38Ti
  2892 Tetrabenzyl titaniumC28H28Ti
  2893 Ti(CH2C6H5)4C28H28Ti
  2894 Ti(NH2)4 (Geo)H8N4Ti
  2895 Ti(NHMe)4 (Geo)C4H16N4Ti


ΔHf: 82.2 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
Ti(IV)C14
 H=82.2 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.02136694 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.36041247 +1  159.8004344 +1    0.0000000 +0     2     1     0
  C     1.42168168 +1  119.1543968 +1  179.6252700 +1     3     2     1
  C     1.37058145 +1  121.1797560 +1    0.0064589 +1     4     3     2
  C     2.49236208 +1  149.9524013 +1   -0.0414968 +1     5     4     3
  C     1.37069043 +1  149.9515102 +1   -0.1523790 +1     6     5     4
  C     1.42163855 +1  121.1786551 +1    0.1561008 +1     7     6     5
  C     1.36029209 +1  119.1472057 +1    0.0036878 +1     8     7     6
  C     1.46126371 +1  121.3767597 +1   -0.0206258 +1     9     8     7
  C     1.42462455 +1  120.9600231 +1    0.0257197 +1     5     4     6
  C     2.41335037 +1   83.7576474 +1   95.6844105 +1     1     2     3
  C     1.43325333 +1   71.7434433 +1  161.5900288 +1    12     1     2
  C     1.43284465 +1  107.9964464 +1   62.9964435 +1    13    12     1
  C     1.44266755 +1  107.8794937 +1   -0.0664797 +1    14    13    12
  C     1.43350090 +1   71.7497008 +1  117.1172040 +1    12     1    13
  C     2.38997396 +1  117.1062241 +1  157.7880582 +1     1     2    12
  C     1.43271516 +1   70.9697938 +1  136.1063117 +1    17     1     2
  C     1.44254523 +1  107.9024265 +1  -64.5785566 +1    18    17     1
  C     1.43282893 +1  107.8878206 +1    0.0314360 +1    19    18    17
  C     1.43336031 +1   73.4846792 +1 -116.2871768 +1    17     1    18
  H     1.08696204 +1  121.5458347 +1  179.9982275 +1     3     2     4
  H     1.08962390 +1  118.2424173 +1  179.9950912 +1     4     3     5
  H     1.08764506 +1  120.7985880 +1 -179.9816723 +1     5     4    11
  H     1.08763715 +1   89.2578851 +1 -179.8772855 +1     6     5     7
  H     1.08962486 +1  120.5626704 +1  179.9782382 +1     7     6     8
  H     1.08691416 +1  119.3054403 +1  179.9917863 +1     8     7     9
  H     1.08151940 +1  131.1697499 +1  121.4615019 +1    12     1    16
  H     1.08234369 +1  125.4642909 +1  169.6006590 +1    13    12    14
  H     1.08075774 +1  125.2164995 +1  166.4293722 +1    14    13    15
  H     1.08074570 +1  125.3448761 +1  166.5155204 +1    15    14    13
  H     1.08240437 +1  125.4440369 +1  127.4373781 +1    16    12     1
  H     1.08231529 +1  129.6895661 +1 -122.7089446 +1    17     1    21
  H     1.08075552 +1  125.2162160 +1 -166.4722872 +1    18    17    19
  H     1.08072243 +1  125.3673700 +1 -166.5775116 +1    19    18    20
  H     1.08244798 +1  125.6410467 +1 -169.5367389 +1    20    19    18
  H     1.08159237 +1  125.3740106 +1 -128.0158816 +1    21    17     1