Accuracy

YO6N3 (BUTKEG)   4595 YO6N3 (BUTKEG)

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    #  Species Formula
  4585 Y(III)O6 (HEDJOP) (Geo)C18H23O6F18Y
  4586 Y(III)O8 (COQDUH) (Geo)C15H7O8F18Y
  4587 Y(III)O8 (COQDUH)C15H7O8F18Y
  4588 Y(III)O8 (ERUYAR) (Geo)C19H13O8F18Y
  4589 Y(III)O8 (ERUYAR)C19H13O8F18Y
  4590 Y(III)O8(-) (CYSFAC10) (Geo)C20H4O8F24Y
  4591 Y(III)O8(-) (CYSFAC10)C20H4O8F24Y
  4592 Yttrium(II) sulfide (Geo)SY
  4593 Yttrium(II) sulfideSY
  4594 YO6N3 (BUTKEG) (Geo)C23H24N3O6S3Y
  4595 YO6N3 (BUTKEG) C23H24N3O6S3Y
  4596 Y(III)O9 (CEXFAM) (Geo)C6H18N3O12S3Y
  4597 Y(III)O9 (CEXFAM)C6H18N3O12S3Y
  4598 Y(III)N6(3-) (KAKQES) (Geo)C6N6S6Y
  4599 Y(III)N6(3-) (KAKQES)C6N6S6Y
  4600 Yttrium(I) monochloride (Geo)ClY
  4601 Yttrium(I) chlorideClY
  4602 Yttrium(III) oxide chloride (Geo)OClY
  4603 Yttrium(III) oxide chlorideOClY
  4604 Y(Cp)2O2Cl (AGUVUT) (Geo)C28H30O2ClY
  4605 Y(Cp)2O2Cl (AGUVUT)C28H30O2ClY


ΔHf: -223.7 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
YO6N3 (BUTKEG)
 H=-223.7 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.35422411 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.35499832 +1  110.4660983 +1    0.0000000 +0     1     2     0
  N     2.40581911 +1  124.7308383 +1 -179.9778780 +1     1     2     3
  O     2.95407708 +1  152.0130835 +1  107.8556081 +1     1     2     4
  O     2.64093769 +1   63.5149562 +1  159.8931048 +1     5     1     2
  O     2.39517171 +1   87.0184842 +1  158.0347975 +1     1     2     5
  C     1.18002796 +1  179.5691533 +1  -90.3746011 +1     4     1     2
  C     1.18117238 +1  163.5005426 +1 -174.6950001 +1     3     1     2
  C     2.32669549 +1   75.8277244 +1 -168.8479712 +1     5     1     6
  C     1.52320871 +1   36.8866516 +1 -122.0394424 +1    10     5     1
  C     1.37267040 +1  117.6880342 +1 -156.9860405 +1     5     1    10
  C     1.39147716 +1  123.3089907 +1  149.9072312 +1    12     5     1
  C     1.39466873 +1  119.7692016 +1  176.6057073 +1    13    12     5
  C     1.39097312 +1  120.3104425 +1   -0.6935800 +1    14    13    12
  C     1.39471787 +1  120.3017760 +1   -0.0763309 +1    15    14    13
  C     1.41010994 +1  116.6554067 +1  175.9731525 +1    12     5    13
  C     1.43668924 +1   97.7719557 +1 -158.1058737 +1     6     1     5
  C     1.42559510 +1  115.9895328 +1 -161.7605009 +1     7     1     2
  H     1.10092720 +1  144.8081996 +1  -39.4270432 +1    10     5    11
  H     1.12308694 +1   79.6387126 +1 -110.0245133 +1    10     5    20
  H     1.10539369 +1  113.8596866 +1  118.0653176 +1    11    10     5
  H     1.10585889 +1  110.9108669 +1  123.9913661 +1    11    10    22
  H     1.08704028 +1  120.9186768 +1 -179.9689804 +1    13    12    14
  H     1.08983389 +1  119.6184971 +1  179.7441246 +1    14    13    15
  H     1.08979031 +1  120.0787706 +1  179.7981306 +1    15    14    16
  H     1.08698564 +1  119.3375915 +1 -179.2081392 +1    16    15    14
  H     1.10526995 +1  108.9028112 +1  -60.2053260 +1    18     6    17
  H     1.10578996 +1  109.9745484 +1  119.8878769 +1    18     6    28
  H     1.10072381 +1  110.4230399 +1 -176.4404576 +1    19     7     1
  H     1.12348594 +1   99.9763449 +1 -115.7736726 +1    19     7    30
  O     2.96865761 +1   63.5975226 +1  123.8245260 +1     1     2     7
  O     2.64048835 +1   63.5490131 +1  -75.7790679 +1    32     1     2
  C     2.32613866 +1   75.5478882 +1  168.7358127 +1    32     1    33
  C     1.42559263 +1  116.1376392 +1 -147.0332189 +1     7     1    19
  C     1.52334954 +1   36.8937502 +1  121.6200147 +1    34    32     1
  C     1.37241115 +1  117.5307922 +1  156.7403689 +1    32     1    34
  C     1.41008944 +1  116.6300643 +1   34.5683725 +1    37    32     1
  C     1.43663281 +1   97.5501573 +1  158.2192202 +1    33     1    32
  C     1.18108104 +1  164.0918050 +1  176.7756544 +1     2     1     3
  H     1.10079228 +1  144.5892119 +1   40.3583909 +1    34    32    36
  H     1.12307800 +1   79.4462435 +1  109.6960946 +1    34    32    41
  H     1.10077502 +1  110.3998357 +1  176.4943604 +1    35     7     1
  H     1.12347185 +1   99.9749749 +1  115.7488356 +1    35     7    43
  H     1.10529816 +1  113.8568166 +1 -118.1185997 +1    36    34    32
  H     1.10586507 +1  110.9153932 +1 -123.9627447 +1    36    34    45
  C     1.39145705 +1  123.3089802 +1  175.7810422 +1    37    32    38
  C     1.39143218 +1  119.9259266 +1  175.9532283 +1    38    37    32
  H     1.10523151 +1  108.9013451 +1   60.1507404 +1    39    33    38
  H     1.10583465 +1  109.9635457 +1 -119.8876093 +1    39    33    49
  S     1.59698112 +1  177.7689183 +1  162.3290211 +1    40     2     1
  C     1.39471585 +1  119.7628152 +1 -176.4380867 +1    47    37    32
  H     1.08699149 +1  120.9012104 +1  179.9893709 +1    47    37    52
  C     1.39095675 +1  120.3094811 +1    0.7751442 +1    52    47    37
  H     1.08700051 +1  120.9020594 +1 -179.1941426 +1    48    38    37
  H     1.08983787 +1  119.6136128 +1 -179.7808369 +1    52    47    54
  H     1.08979102 +1  120.0813737 +1 -179.7859326 +1    54    52    47
  S     1.59547355 +1  179.7145344 +1  -90.0138402 +1     8     1     2
  S     1.59696077 +1  177.8064628 +1 -163.4369137 +1     9     3     1
  O     1.42551887 +1  100.5046328 +1  -98.4191142 +1    10     5    21