Accuracy

Ti(III)N3Cl3 (plus)   2974 Ti(III)N3Cl3 (+)

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    #  Species Formula
  2964 Titanium(IV) oxide dichloride (Geo)OCl2Ti
  2965 Titanium(IV) oxide dichlorideOCl2Ti
  2966 Ti(Cp)2(2-ClC6H4O)2C22H18O2Cl2Ti
  2967 Ti(IV)Cl2O2N2 (CESALT) (Geo)C16H14N2O2Cl2Ti
  2968 Ti(IV)Cl2O2N2C16H14N2O2Cl2Ti
  2969 Titanium trichlorideCl3Ti
  2970 Methyl titanium(IV) trichloride (Geo)CH3Cl3Ti
  2971 TiCpCl3 (CEHPIO) (Geo)C5H5Cl3Ti
  2972 TiCpCl3C5H5Cl3Ti
  2973 TiCl3NH2 (Geo)H2NCl3Ti
  2974 Ti(III)N3Cl3 (+) C15H19N3Cl3Ti
  2975 Ti(III)N3Cl3 (CPMATI) (Geo)C15H19N3Cl3Ti
  2976 Ti(III)Cl3O3 (TCXNTI) (Geo)C6H14O3Cl3Ti
  2977 Ti(III)Cl3O3C6H14O3Cl3Ti
  2978 Ti(IV)Cl3PCp (LEFCUU) (Geo)C8H14PCl3Ti
  2979 Ti(IV)CHClP (BIXFUJ10) (Geo)C8H21P2Cl3Ti
  2980 Titanium tetrachloride (Geo)Cl4Ti
  2981 Titanium tetrachlorideCl4Ti
  2982 Titanium(III) tetrachloride 2ECl4Ti
  2983 Ti(IV)Cl4Cp(-) (ICESEO) (Geo)C5H5Cl4Ti
  2984 Ti(IV)Cl4Cp(-)C5H5Cl4Ti


ΔHf: 5.8 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 CHARGE=1 PM7
Ti(III)N3Cl3 (+)
 H=5.8 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     3.25262362 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     3.17820151 +1   88.2048118 +1    0.0000000 +0     1     2     0
  C     3.70571145 +1   64.2592037 +1   71.2254863 +1     2     1     3
  C     3.72004057 +1   63.7765722 +1 -142.8558125 +1     2     1     4
  C     1.40905207 +1  149.7306233 +1 -178.3016981 +1     4     2     1
  C     1.40904992 +1  150.8200618 +1  177.5368172 +1     5     2     1
  C     1.38493934 +1  120.4116852 +1   67.7700914 +1     6     4     2
  C     1.38496507 +1  120.4109391 +1  -67.3589113 +1     7     5     2
  C     1.39610089 +1  118.6565993 +1   -1.0908813 +1     8     6     4
  C     1.39619847 +1  118.6682712 +1    1.1932957 +1     9     7     5
  C     1.39286506 +1  119.0203207 +1    1.6860249 +1    10     8     6
  C     1.39282632 +1  119.0057493 +1   -1.8192240 +1    11     9     7
  C     1.51459578 +1  117.7518052 +1  179.8135116 +1    12    10     8
  C     1.51456261 +1  117.7671054 +1  179.9768134 +1    13    11     9
  C     1.48708703 +1   75.6082455 +1 -120.8758109 +1     4     2     6
  C     1.48708785 +1   75.1331181 +1  120.7517034 +1     5     2     7
  C     2.43368784 +1  107.2972216 +1  121.6032105 +1    14    12    10
  N     1.37038617 +1  122.8100747 +1 -179.3487037 +1    12    10    14
  N     1.37047344 +1  122.8063583 +1  179.5123355 +1    13    11    15
  N     1.50023817 +1  111.0152163 +1 -160.0447196 +1    15    13    11
 Ti     2.19305457 +1   43.1422936 +1    0.1987021 +1     1     2     3
  H     1.09413482 +1  119.2725822 +1  179.9700716 +1     6     4     8
  H     1.09412188 +1  119.2827061 +1 -179.9834343 +1     7     5     9
  H     1.09586555 +1  120.9705029 +1 -179.5175174 +1     8     6    10
  H     1.09590028 +1  120.9610452 +1  179.4454514 +1     9     7    11
  H     1.09094717 +1  120.1878758 +1  179.7442461 +1    10     8    12
  H     1.09093943 +1  120.1943067 +1 -179.7140119 +1    11     9    13
  H     1.12558364 +1  108.4431748 +1  160.5670665 +1    14    12    18
  H     1.12053913 +1  109.6609355 +1  113.8496615 +1    14    12    29
  H     1.12560664 +1  108.4615823 +1 -122.9784453 +1    15    13    21
  H     1.12058682 +1  109.6150560 +1 -113.8403727 +1    15    13    31
  H     1.10840041 +1  112.1743222 +1 -109.7724023 +1    16     4     2
  H     1.10617460 +1  111.8044735 +1 -118.1643967 +1    16     4    33
  H     1.10495887 +1  114.6771597 +1 -118.7837705 +1    16     4    34
  H     1.10624352 +1  111.7583886 +1 -131.8596434 +1    17     5     2
  H     1.10480128 +1  114.7447237 +1  118.8217699 +1    17     5    36
  H     1.10847574 +1  112.1444324 +1  123.0906412 +1    17     5    37
  H     1.10748558 +1  146.6902054 +1  100.8467593 +1    18    14    12
  H     1.10464832 +1   92.5374391 +1  127.9968452 +1    18    14    39
  H     1.10735261 +1   91.2798978 +1  107.6421018 +1    18    14    40