Accuracy

Sc(III)C11 (BEBRUW a)   2800 Sc(III)C11 (BEBRUW a)

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    #  Species Formula
  2790 Ca(II)Cl4O2(2-) (DILXOL) (Geo)H4O2Cl4Ca
  2791 Ca(II)Cl4O2(2-) (DILXOL)H4O2Cl4Ca
  2792 Ca(II)2O12Cl2(2+) (NADQEP) (Geo)C12H28O14Cl2Ca2
  2793 Ca(II)2O12Cl2(2+) (NADQEP)C12H28O14Cl2Ca2
  2794 Scandium, cationSc
  2795 Scandium, atomSc
  2796 Scandium, anionSc
  2797 Trimethyl scandium (Geo)C3H9Sc
  2798 Bicyclopentadienyl scandiumC10H10Sc
  2799 Sc(III)Cp2Me (FEDSUC a)C11H13Sc
  2800 Sc(III)C11 (BEBRUW a) C12H15Sc
  2801 Tricyclopentadienyl scandium (Geo)C15H15Sc
  2802 Tricyclopentadienyl Scandium(III)C15H15Sc
  2803 Sc(III)Cp2Me (FEDSUC) (Geo)C21H33Sc
  2804 Sc(III)C11 (BEBRUW) (Geo)C25H41Sc
  2805 Scandium(II) tetracyanide 2EC4N4Sc
  2806 Sc(III)N4C (LAXCES a)C21H15N4Sc
  2807 Sc(III)N4C (LAXCES) (Geo)C37H47N4Sc
  2808 Sc(III)N4Cp (SIMFAV) (Geo)C41H49N4Sc
  2809 Sc(II)(NH3)6H18N6Sc
  2810 Sc(II)(NH3)6 (Geo)H18N6Sc


ΔHf: -3.1 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
Sc(III)C11 (BEBRUW a)
 H=-3.1 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.71511112 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45387810 +1   79.3751904 +1    0.0000000 +0     2     1     0
  C     1.36613833 +1  108.6402469 +1   38.4802007 +1     3     2     1
  C     1.47176279 +1  109.0725412 +1   -2.4006800 +1     4     3     2
  C     1.47382338 +1  104.4717436 +1    3.6588812 +1     5     4     3
  C     3.00258051 +1  127.9062099 +1 -172.2563854 +1     1     2     3
  C     1.47291782 +1   48.6575297 +1  113.2829172 +1     7     1     2
  C     1.47323193 +1  104.4364857 +1  106.2940017 +1     8     7     1
  C     1.36602691 +1  109.0275076 +1   -3.8403667 +1     9     8     7
  C     1.45388575 +1  108.6767822 +1    2.5404303 +1    10     9     8
  C     2.25164397 +1   95.3495219 +1 -117.4958598 +1     1     2     7
  C     1.50459025 +1  108.2637760 +1  138.7622580 +1    12     1     2
  H     1.08102745 +1  107.4664246 +1 -122.4383585 +1    12     1    13
  H     1.08012318 +1  107.6254919 +1 -115.1609434 +1    12     1    14
  H     1.07095409 +1  139.0548366 +1 -129.7970857 +1     2     1     3
  H     1.07081823 +1  123.5660548 +1  179.0063713 +1     3     2     4
  H     1.06975042 +1  127.4541204 +1  178.2989355 +1     4     3     5
  H     1.07663264 +1  118.9680778 +1  135.3029098 +1     5     4     6
  H     1.06971359 +1  123.4019553 +1  173.8855448 +1     6     5     4
  H     1.06970981 +1  104.5108164 +1 -121.9626058 +1     7     1     8
  H     1.07706249 +1  118.7067410 +1  135.2111961 +1     8     7     9
  H     1.06947016 +1  123.4190129 +1  178.0187019 +1     9     8    10
  H     1.07096238 +1  127.7765225 +1  178.7433757 +1    10     9    11
  H     1.07084968 +1  123.5722957 +1  178.8431604 +1    11    10     9
  H     1.10062950 +1  110.9743011 +1  176.5761354 +1    13    12     1
  H     1.09752718 +1  112.7916080 +1 -118.6513409 +1    13    12    26
  H     1.09568798 +1  112.7529461 +1 -122.7977271 +1    13    12    27