Accuracy

Ti(IV)Cl2O2N2 (CESALT)   2968 Ti(IV)Cl2O2N2

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    #  Species Formula
  2958 Bicyclopentadienyl titanium dichlorideC10H10Cl2Ti
  2959 Bicyclopentadienyl titanium dichloride (Geo)C10H10Cl2Ti
  2960 Ti(IV)Cp2Cl2 (CDCPTI) (Geo)C10H10Cl2Ti
  2961 Ti(IV)Cp2Cl2C10H10Cl2Ti
  2962 Ti(IV)Cl2Cp2 (BOZPIP) (Geo)C14H18Cl2Ti
  2963 TiCl2(NH2)2 (Geo)H4N2Cl2Ti
  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)Cl2O2N2 C16H14N2O2Cl2Ti
  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


ΔHf: -178.3 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)Cl2O2N2
 H=-178.3 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.74211803 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.44836628 +1   88.6229495 +1    0.0000000 +0     2     1     0
  C     1.40931060 +1  119.1065363 +1 -138.3895131 +1     3     2     1
  C     1.38010542 +1  121.1531490 +1 -178.8443910 +1     4     3     2
  C     1.40962584 +1  120.2841638 +1    0.1293020 +1     5     4     3
  C     1.37583391 +1  120.7217109 +1   -0.1815223 +1     6     5     4
  C     1.41839595 +1  118.9534749 +1   -0.1816153 +1     7     6     5
  C     2.38748463 +1   74.9417665 +1  164.6696881 +1     2     1     3
  N     1.30508892 +1   50.2809103 +1  -24.7944821 +1     2     1     9
  O     1.29009676 +1  119.5198233 +1 -179.7107130 +1     8     7     6
 Ti     1.87331799 +1  142.0440280 +1  168.8261571 +1    11     8     7
 Cl     2.26874192 +1   93.5820296 +1   98.0346728 +1    12    11     8
  N     2.17444468 +1  159.9693106 +1  -92.6075453 +1    12    11    13
  O     1.87385432 +1  116.8132723 +1 -174.0601703 +1    12    11    14
  C     1.47179286 +1  115.1438544 +1   -4.3096735 +1    14    12    11
  C     1.30507582 +1  126.3117585 +1 -177.1097432 +1    14    12    16
  C     1.29016133 +1  141.8138668 +1 -167.7176708 +1    15    12    11
  C     1.41863414 +1  119.2807827 +1  -12.6511953 +1    18    15    12
  C     1.41853969 +1  119.4894657 +1 -179.5087340 +1    18    15    19
  C     1.40929592 +1  117.6490668 +1  179.9027930 +1    19    18    15
  C     1.37580048 +1  118.9541728 +1 -179.9487182 +1    20    18    15
  C     1.38005030 +1  121.1646103 +1    0.2773221 +1    21    19    18
  H     1.10981852 +1  137.8976592 +1   93.8471123 +1     2     1    10
  H     1.09036677 +1  119.1676731 +1 -179.8983566 +1     4     3     5
  H     1.08564839 +1  120.4478598 +1 -179.9838835 +1     5     4     6
  H     1.09092379 +1  119.0154030 +1 -179.9509225 +1     6     5     7
  H     1.08724089 +1  122.5297630 +1 -179.5969896 +1     7     6     8
  H     1.11220938 +1   87.5515356 +1  117.0238604 +1     9     2     1
  H     1.12135632 +1  106.1228490 +1  106.8530853 +1     9     2    29
  H     1.12111772 +1  108.7008751 +1  -87.3584317 +1    16    14    12
  H     1.11225446 +1  113.1520651 +1 -118.4898217 +1    16    14    31
  H     1.10967287 +1  120.5899137 +1  179.6289928 +1    17    14    12
  H     1.08718951 +1  118.5069708 +1  179.6760198 +1    20    18    22
  H     1.09036618 +1  119.1525276 +1 -179.9163251 +1    21    19    23
  H     1.09096740 +1  120.2687044 +1  179.7908554 +1    22    20    18
  H     1.08561000 +1  120.4442477 +1 -179.9169138 +1    23    21    19