Accuracy

Ti(IV)C14 (LIKRAY)   2884 Ti(IV)C14

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    #  Species Formula
  2874 Sc(III)2Cp4Cl2 (DCCPSC) (Geo)C20H20Cl2Sc2
  2875 Sc(III)3Cp6F3 (DOFGAG) (Geo)C30H30F3Sc3
  2876 Sc(III)3Cp6F3 (DOFGAG)C30H30F3Sc3
  2877 Titanium, cationTi
  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)C14 C20H16Ti
  2885 Titanium (neo-C5H11)4C20H44Ti
  2886 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2887 Ti(Cp)2(CH2C6H5)2C24H24Ti
  2888 Ti(Cp)2(m-Tol)2C24H24Ti
  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


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