Accuracy

Ti(IV)2Cl9(MeCN)2   3003 Ti(IV)2Cl9(MeCN)2

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    #  Species Formula
  2993 Ti(IV)Cl6(2-)Cl6Ti
  2994 Ti(III)Cl6 2T2gCl6Ti
  2995 Bicyclopentadienyl titanium di(trichloroacetate)C14H10O4Cl6Ti
  2996 Ti(II)(C6H6)Cl4 (BELYIA01) (Geo)C6H6Al2Cl8Ti
  2997 Titanium, dimer (Geo)Ti2
  2998 Ti(IV)2OCl4Cp2 (CYTIDC) (Geo)C10H10OCl4Ti2
  2999 Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5O) (Geo)C8H20O4Cl4Ti2
  3000 Ti(IV)2O6Cl6 (YARSOZ) r (Geo)C10H20O6Cl6Ti2
  3001 Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)C12H36P4Cl6Ti2
  3002 Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)C4H6N2Cl8Ti2
  3003 Ti(IV)2Cl9(MeCN)2 C4H6N2Cl8Ti2
  3004 Ti(IV)2Cl8O2 (GEXSAD) (Geo)C8H16O2Cl8Ti2
  3005 Ti(IV)2Cl8O2 (CLNMTI) (Geo)C2H6N2O4Cl8Ti2
  3006 Ti(IV)2Cl8O2C2H6N2O4Cl8Ti2
  3007 Ti2Cl9, anion (Geo)Cl9Ti2
  3008 V, cationV
  3009 Vanadium, atomV
  3010 Bicyclopentadienyl vanadiumC10H10V
  3011 Bicyclopentadienyl vanadium (Geo)C10H10V
  3012 V(Cp)2 (CPNDYV) (Geo)C10H10V
  3013 Dibenzene vanadiumC12H12V


ΔHf: -348.4 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)2Cl9(MeCN)2
 H=-348.4 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.46494583 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.22353096 +1   89.1384177 +1    0.0000000 +0     1     2     0
 Cl     2.25690414 +1   89.6989822 +1  -96.9686234 +1     1     2     3
  N     2.05813825 +1   82.1887573 +1 -172.7113608 +1     1     2     4
  C     1.16118261 +1  120.8947661 +1 -176.2194194 +1     5     2     1
  C     1.42938545 +1  179.7931599 +1 -140.9008416 +1     6     5     2
  H     1.10966597 +1  112.5050491 +1  -85.8286063 +1     7     6     2
  H     1.11714185 +1  111.6112551 +1  119.5038333 +1     7     6     8
 Ti     2.46939943 +1   94.8848239 +1 -173.4154958 +1     2     1     3
 Cl     2.45996423 +1   85.1153174 +1   -0.0473310 +1    10     2     1
 Cl     2.22345760 +1  170.6545970 +1   35.2296617 +1     1     2     5
  H     1.11028841 +1  112.3829989 +1  119.1736578 +1     7     6     9
 Cl     2.22349668 +1  170.9649443 +1  -53.2003676 +1    10     2    11
 Cl     2.22594230 +1   88.5689802 +1 -120.1590208 +1    10     2    14
 Cl     2.25663145 +1   89.8456202 +1  -96.9655148 +1    10     2    15
  N     2.05860210 +1   82.0992899 +1 -172.8019152 +1    10     2    16
  C     1.16119804 +1  120.9583280 +1 -176.4100939 +1    17     2    10
  C     1.42935181 +1  179.6855940 +1 -140.9288759 +1    18    17     2
  H     1.10981879 +1  112.4514521 +1  125.0137759 +1    19    18     4
  H     1.11032879 +1  112.3632451 +1  121.3048595 +1    19    18    20
  H     1.11697259 +1  111.6638968 +1  119.2167258 +1    19    18    21