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

Sc(III)N4C (LAXCES a)   2807 Sc(III)N4C (LAXCES a)

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    #  Species Formula
  2797 Scandium, anionSc
  2798 Trimethyl scandium (Geo)C3H9Sc
  2799 Bicyclopentadienyl scandiumC10H10Sc
  2800 Sc(III)Cp2Me (FEDSUC a)C11H13Sc
  2801 Sc(III)C11 (BEBRUW a)C12H15Sc
  2802 Tricyclopentadienyl scandium (Geo)C15H15Sc
  2803 Tricyclopentadienyl Scandium(III)C15H15Sc
  2804 Sc(III)Cp2Me (FEDSUC) (Geo)C21H33Sc
  2805 Sc(III)C11 (BEBRUW) (Geo)C25H41Sc
  2806 Scandium(II) tetracyanide 2EC4N4Sc
  2807 Sc(III)N4C (LAXCES a) C21H15N4Sc
  2808 Sc(III)N4C (LAXCES) (Geo)C37H47N4Sc
  2809 Sc(III)N4Cp (SIMFAV) (Geo)C41H49N4Sc
  2810 Sc(II)(NH3)6H18N6Sc
  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


ΔHf: 50.4 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)N4C (LAXCES a)
 H=50.4 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.22066341 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.19615031 +1   84.7045360 +1    0.0000000 +0     1     2     0
  N     2.22198805 +1  141.9552319 +1   74.3359199 +1     1     2     3
  N     2.21163380 +1   82.9370171 +1   68.9533293 +1     1     2     4
  C     1.34867195 +1  126.6861893 +1 -167.4061706 +1     2     1     3
  C     1.47470221 +1  109.1960841 +1 -167.1592421 +1     6     2     1
  C     1.36123868 +1  107.3089007 +1   -0.6243689 +1     7     6     2
  C     1.42071733 +1  123.6556369 +1 -167.7656202 +1     2     1     6
  C     1.35894941 +1  126.1076865 +1  -16.9979400 +1     9     2     1
  C     1.38126808 +1  125.5861859 +1  -24.4111663 +1     3     1     2
  C     1.43186018 +1  108.9149330 +1 -168.2190206 +1    11     3     1
  C     1.39020186 +1  107.1252431 +1   -0.7755605 +1    12    11     3
  C     1.38149080 +1  125.5889873 +1 -167.6724823 +1     3     1    11
  C     1.42075426 +1  125.3486705 +1  -15.4012094 +1    14     3     1
  C     1.42056122 +1  123.6486719 +1  -99.2679221 +1     4     1     2
  C     1.47187490 +1  106.8497382 +1 -166.9491599 +1    16     4     1
  C     1.36138039 +1  107.8369014 +1   -2.3347242 +1    17    16     4
  C     1.34849791 +1  126.7014069 +1 -167.7881023 +1     4     1    16
  C     1.41774068 +1  125.6574035 +1  -14.3402751 +1    19     4     1
  C     1.39129476 +1  124.8608106 +1 -169.5977124 +1     5     1     2
  C     1.49494661 +1  107.6650367 +1 -164.3883390 +1    21     5     1
  C     1.34917924 +1  107.8227404 +1   -1.7673305 +1    22    21     5
  C     1.39072387 +1  124.8677367 +1 -165.2989859 +1     5     1    21
  C     1.41723626 +1  125.6657501 +1 -178.4067262 +1     6     2     7
  C     2.26436789 +1  109.2179669 +1  107.2296996 +1     1     2     5
  H     1.06518083 +1  107.1084840 +1 -168.3762687 +1    26     1     2
  H     1.06492509 +1  107.2978207 +1  120.0455675 +1    26     1    27
  H     1.06556076 +1  107.1709039 +1  120.0854899 +1    26     1    28
  H     1.10207872 +1  117.4647517 +1  179.0796810 +1    10     9     2
  H     1.10207517 +1  114.4969929 +1  177.6785798 +1    15    14     3
  H     1.09374535 +1  115.5687338 +1  176.4917535 +1    20    19     4
  H     1.09368907 +1  115.6189778 +1 -176.4951937 +1    25     6     2
  H     1.06932699 +1  123.6020965 +1  179.9994735 +1     7     6     8
  H     1.07211405 +1  128.6669035 +1  179.9202891 +1     8     7     6
  H     1.06808835 +1  125.5739593 +1 -179.5291351 +1    12    11    13
  H     1.06806300 +1  127.2986601 +1 -179.5271501 +1    13    12    11
  H     1.07204792 +1  123.5037458 +1 -179.0815194 +1    17    16    18
  H     1.06927101 +1  129.0715178 +1 -178.9151795 +1    18    17    16
  H     1.07154673 +1  122.5770398 +1 -179.6421725 +1    22    21    23
  H     1.07157525 +1  129.5983893 +1 -179.6011055 +1    23    22    21