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

Sc(III)(Acac)3 (ACACSC)   2821 Sc(III)(Acac)3 (ACACSC)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2811 Sc(II)(NH3)6 (Geo)H18N6Sc
  2812 Sc(III)(CN)6C6N6Sc
  2813 Sc(III)(CN)6 (Geo)C6N6Sc
  2814 Sc(II)(CN)6 2T2gC6N6Sc
  2815 Scandium monoxideOSc
  2816 Scandium monoxide (Geo)OSc
  2817 Sc(III)(H2O)6 (Geo)H12O6Sc
  2818 Sc(II)(H2O)6H12O6Sc
  2819 Sc(II)(H2O)6 (Geo)H12O6Sc
  2820 Sc(III)(Acac)3 (ACACSC) (Geo)C15H21O6Sc
  2821 Sc(III)(Acac)3 (ACACSC) C15H21O6Sc
  2822 Sc(III)O6 (HTROPS01) (Geo)C28H21O8Sc
  2823 Sc(III)O6 (HTROPS01)C28H21O8Sc
  2824 Sc(III)O4N4(-) (HYZCSC) (Geo)C4H12N8O8Sc
  2825 Sc(III)O6(3+) (NINMIG) (Geo)H18O9Sc
  2826 Sc(III)O6(3+) (NINMIG)H18O9Sc
  2827 Sc(III)O6N3 (DITFOB) (Geo)C15H11N6O9Sc
  2828 Sc(III)O6N3 (DITFOB)C15H11N6O9Sc
  2829 Sc(III)(EDTA)(-) (BEQNEQ) (Geo)C10H16N2O10Sc
  2830 Sc(III)O8 (SEZFOS) (Geo)H4N3O11Sc
  2831 Sc(III)O8 (SEZFOS)H4N3O11Sc


ΔHf: -427.0 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)(Acac)3 (ACACSC)
 H=-427.0 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.12800889 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.12616580 +1   84.9459486 +1    0.0000000 +0     1     2     0
  C     3.07988958 +1  111.5114757 +1   88.3874198 +1     1     2     3
  C     3.44282732 +1   91.0443023 +1  135.2806624 +1     1     2     4
  C     2.36216185 +1  100.0812430 +1    1.1029688 +1     3     1     2
  C     1.39610528 +1   92.8753560 +1 -179.7681283 +1     4     1     2
  C     1.39568673 +1   63.2206105 +1   87.4620660 +1     5     1     2
  C     1.26056341 +1  128.8349906 +1    0.5526064 +1     3     1     6
  C     1.39564092 +1  126.4289168 +1    1.0389308 +1     7     4     1
  C     1.49864594 +1  120.5819546 +1  179.9333953 +1     8     5     1
  C     1.49881269 +1  113.9511024 +1  178.8502556 +1     9     3     1
  C     1.49890904 +1  120.5138566 +1  179.5073456 +1    10     7     4
  H     2.84061757 +1  106.7081106 +1 -160.8651929 +1     5     1     8
  H     3.04162941 +1  153.6982016 +1  -46.0213495 +1     2     1     3
  H     1.77653022 +1   71.6416987 +1  -96.3831201 +1    14     5     1
  H     1.77335962 +1   52.5018623 +1 -165.5749484 +1    15     2     1
  H     1.77443289 +1   93.1438501 +1   56.9360035 +1    14     5    16
  H     1.77652494 +1   74.0909767 +1  -64.1838400 +1    15     2    17
  H     1.08782469 +1   73.2083041 +1 -179.7950372 +1     5    14     1
  H     1.08777996 +1  142.5547562 +1  179.0633464 +1     6     3     1
  H     1.08768204 +1  116.7608304 +1  179.7611958 +1     7     4    10
  H     1.09837360 +1  111.2266692 +1  120.4442867 +1    12     9     3
  H     1.09823922 +1  111.1386786 +1   62.3418582 +1    13    10     7
  H     1.09812609 +1  111.3098788 +1 -120.3527565 +1    13    10    24
  H     1.10286533 +1  111.1817745 +1 -119.7488293 +1    12     9    23
  H     1.10279663 +1  111.1812011 +1 -119.8919347 +1    13    10    25
  O     2.12856589 +1   92.8686269 +1  -42.4822765 +1     1     2     5
  O     1.25999863 +1   32.5859152 +1  178.8656214 +1     4     1     7
  O     1.26056322 +1  125.4385583 +1  179.8722998 +1     8     5    11
  O     1.26041712 +1  125.4946116 +1 -179.9865615 +1    10     7    13
  H     2.15478552 +1  149.8726689 +1  -53.3107846 +1     4     1    29
  H     1.77532418 +1   65.7929562 +1   74.6597668 +1    32     4     1
  H     1.77504790 +1   60.0455401 +1   74.8197344 +1    33    32     4
  H     1.10285805 +1  111.1972074 +1  179.0787346 +1    11     8     5
  H     1.09857378 +1  111.1245458 +1  119.6296533 +1    11     8    35
  H     1.09797942 +1  111.3270971 +1  120.3481509 +1    11     8    36
  H     1.09814640 +1  111.2117216 +1 -119.8763311 +1    12     9    26
  C     1.09799112 +1   36.0255733 +1   66.9158498 +1    16    14     5
  C     1.10259143 +1   36.2630229 +1  -54.8357736 +1    17    15     2
  C     1.10268878 +1   36.1362855 +1  -37.7331464 +1    33    32    34
  C     1.25998108 +1  128.7852317 +1   87.9629585 +1    28     1     2
  C     1.26012695 +1  128.8332434 +1   44.2977015 +1     2     1    15