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

Ti(IV)2Cl8O2 (CLNMTI)   3007 Ti(IV)2Cl8O2

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    #  Species Formula
  2997 Ti(II)(C6H6)Cl4 (BELYIA01) (Geo)C6H6Al2Cl8Ti
  2998 Titanium, dimer (Geo)Ti2
  2999 Ti(IV)2OCl4Cp2 (CYTIDC) (Geo)C10H10OCl4Ti2
  3000 Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5O) (Geo)C8H20O4Cl4Ti2
  3001 Ti(IV)2O6Cl6 (YARSOZ) r (Geo)C10H20O6Cl6Ti2
  3002 Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)C12H36P4Cl6Ti2
  3003 Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)C4H6N2Cl8Ti2
  3004 Ti(IV)2Cl9(MeCN)2C4H6N2Cl8Ti2
  3005 Ti(IV)2Cl8O2 (GEXSAD) (Geo)C8H16O2Cl8Ti2
  3006 Ti(IV)2Cl8O2 (CLNMTI) (Geo)C2H6N2O4Cl8Ti2
  3007 Ti(IV)2Cl8O2 C2H6N2O4Cl8Ti2
  3008 Ti2Cl9, anion (Geo)Cl9Ti2
  3009 V, cationV
  3010 Vanadium, atomV
  3011 Bicyclopentadienyl vanadiumC10H10V
  3012 Bicyclopentadienyl vanadium (Geo)C10H10V
  3013 V(Cp)2 (CPNDYV) (Geo)C10H10V
  3014 Dibenzene vanadiumC12H12V
  3015 VC12 (CPLHLV01) (Geo)C12H12V
  3016 VC10 (COGXOL) (Geo)C14H22V
  3017 VC10 (COGXOL)C14H22V


ΔHf: -436.3 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.
  
 UHF PM7
Ti(IV)2Cl8O2
 H=-436.3 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     3.26249103 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     3.38718671 +1   61.8894877 +1    0.0000000 +0     2     1     0
 Cl     3.38769716 +1   58.3159607 +1  107.0264986 +1     3     2     1
 Ti     2.22242238 +1   48.5357350 +1   48.0026125 +1     2     1     3
  O     2.15462711 +1   91.0353814 +1   84.5308860 +1     5     2     1
  O     2.16305540 +1  110.9102458 +1  -42.5995362 +1     6     5     2
  N     1.19807708 +1   29.2026762 +1 -169.8735995 +1     7     6     5
  C     1.46479216 +1  122.3047549 +1 -178.3083598 +1     8     7     6
 Ti     2.45375652 +1  136.9322942 +1  -64.9352059 +1     1     2     3
 Cl     2.43387937 +1   84.8949629 +1   11.6169215 +1    10     1     2
 Cl     2.21858086 +1  167.3925322 +1   61.7760381 +1    10     1    11
 Cl     2.25451517 +1   92.0143060 +1  -93.0240453 +1    10     1     5
 Cl     2.22083133 +1   87.7122472 +1  -99.3865040 +1    10     1    13
  O     2.15330223 +1   76.7614850 +1  -91.5699558 +1    10     1    14
  N     1.25853325 +1  137.7293927 +1  121.4953411 +1    15    10     1
  O     1.19945461 +1  123.0843549 +1   13.5156264 +1    16    15    10
  C     1.46228191 +1  114.6795410 +1  179.1255761 +1    16    15    17
  H     1.11359249 +1  111.1732247 +1 -166.2172678 +1     9     8     7
  H     1.10825438 +1  110.2046545 +1 -120.2704533 +1     9     8    19
  H     1.11248244 +1  110.3786312 +1 -119.7509187 +1     9     8    20
  H     1.11529165 +1  110.5868160 +1  -55.8774597 +1    18    16    15
  H     1.11544816 +1  110.4238294 +1  116.7744687 +1    18    16    22
  H     1.10575667 +1  111.2688844 +1  121.4768155 +1    18    16    23