Accuracy

Sc(III)O6N3 (DITFOB)   2827 Sc(III)O6N3 (DITFOB)

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    #  Species Formula
  2817 Sc(II)(H2O)6H12O6Sc
  2818 Sc(II)(H2O)6 (Geo)H12O6Sc
  2819 Sc(III)(Acac)3 (ACACSC) (Geo)C15H21O6Sc
  2820 Sc(III)(Acac)3 (ACACSC)C15H21O6Sc
  2821 Sc(III)O6 (HTROPS01) (Geo)C28H21O8Sc
  2822 Sc(III)O6 (HTROPS01)C28H21O8Sc
  2823 Sc(III)O4N4(-) (HYZCSC) (Geo)C4H12N8O8Sc
  2824 Sc(III)O6(3+) (NINMIG) (Geo)H18O9Sc
  2825 Sc(III)O6(3+) (NINMIG)H18O9Sc
  2826 Sc(III)O6N3 (DITFOB) (Geo)C15H11N6O9Sc
  2827 Sc(III)O6N3 (DITFOB) C15H11N6O9Sc
  2828 Sc(III)(EDTA)(-) (BEQNEQ) (Geo)C10H16N2O10Sc
  2829 Sc(III)O8 (SEZFOS) (Geo)H4N3O11Sc
  2830 Sc(III)O8 (SEZFOS)H4N3O11Sc
  2831 Sc(III)O9 (JAKVOG) (Geo)H6N3O12Sc
  2832 Sc(III)O9 (JAKVOG)H6N3O12Sc
  2833 Sc(III)O6(+) (YECNEZ) (Geo)C12H12N6O18Sc
  2834 Scandium fluorideFSc
  2835 Scandium(I) fluorideFSc
  2836 Scandium(I) fluoride (Geo)FSc
  2837 Scandium(III) oxide fluorideOFSc


ΔHf: -191.6 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)O6N3 (DITFOB)
 H=-191.6 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.43527800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.43951885 +1   67.3934234 +1    0.0000000 +0     1     2     0
  N     2.37837045 +1  135.3979488 +1    1.8190729 +1     1     2     3
  O     3.09345491 +1   59.4748319 +1  123.7625985 +1     1     2     4
  C     2.39947839 +1  149.0822354 +1    5.0681498 +1     2     1     3
  C     1.35995622 +1  119.2687394 +1   -3.2886223 +1     2     1     6
  C     1.35007336 +1  119.8803483 +1   -0.1431859 +1     3     1     2
  C     1.40223244 +1  120.5343732 +1  179.1638853 +1     8     3     1
  C     1.39394452 +1  118.7220023 +1    0.3729982 +1     9     8     3
  C     1.39389268 +1  120.1493485 +1    0.0492574 +1    10     9     8
  C     1.35020328 +1  118.8094550 +1  179.9101019 +1     3     1     8
  C     1.36052193 +1  120.0719397 +1   -5.3009848 +1     4     1     2
  C     1.39628836 +1  120.9741088 +1 -174.4037826 +1    13     4     1
  C     1.39899251 +1  118.9188408 +1    0.0839677 +1    14    13     4
  C     1.38881119 +1  119.6686319 +1   -0.0937062 +1    15    14    13
  C     1.34430284 +1  119.4713705 +1 -174.2496551 +1     4     1    13
  O     3.04288212 +1   95.7599903 +1   60.6713243 +1     1     2     5
  O     2.16383204 +1   42.8189803 +1 -178.6863623 +1    18     1     2
  O     2.18320133 +1  102.3483354 +1   -1.4920431 +1    18     1    19
  N     1.19927508 +1   25.6326343 +1    0.9881361 +1    20    18     1
  O     2.11447409 +1   73.1694352 +1   81.3161465 +1     1     2    18
  O     2.16436703 +1   92.1905977 +1  123.3781080 +1    22     1     2
  O     2.15755409 +1  152.6640011 +1    1.6429594 +1    22     1    23
  N     1.20151884 +1   33.2932459 +1   -1.2467276 +1    24    22     1
  O     2.16329782 +1   42.7744492 +1 -114.8838942 +1     5     1     2
  O     2.15757732 +1   60.5215373 +1 -179.4163502 +1    26     5     1
  N     1.33080653 +1   30.7372307 +1    0.5484738 +1    26     5    27
  H     2.08624580 +1   92.2737145 +1  178.2171675 +1     2     1     7
  H     2.53276240 +1   93.4005396 +1 -177.0320225 +1    29     2     1
  H     2.16091707 +1  115.8902386 +1  174.2189411 +1     6     2     1
  H     1.08729810 +1  150.4313390 +1 -179.6038831 +1     6     2    31
  H     1.08850091 +1  121.1142724 +1  179.9842170 +1     9     8    10
  H     1.09326575 +1  119.9344048 +1  179.9026923 +1    10     9    11
  H     1.08831840 +1  120.3000797 +1  179.7831774 +1    11    10     9
  H     1.08773645 +1  121.2608829 +1  179.2496427 +1    14    13    15
  H     1.09229160 +1  119.7881138 +1  179.7211275 +1    15    14    16
  H     1.08932721 +1  121.2564388 +1  179.7335685 +1    16    15    14
  H     1.11071804 +1  116.3969320 +1   -5.2367147 +1    17     4     1
  C     1.10583522 +1   35.1626435 +1    0.2695555 +1    29     2    30
  C     1.08935880 +1   59.9159428 +1    0.0574653 +1    30    29     2
  C     1.09192203 +1   34.2050878 +1    0.0382587 +1    31     6     2