Time stamp: Sun Jul 12 08:52:02 2020 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)

841 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.76   9.76   9.76  90.00  90.00  90.00    929.43  2.443        40753.8 calc'd using PM7
                                       PM7:     9.58   9.58   9.58  89.86  89.93  89.89    879.16  2.583         -385.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    40.66  41.69  45.30  93.25  87.56  93.47  76472.46  0.030         3368.9 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 05:13:11 Apr 07 2020 @ 21:30:15 ARC file May 24 2020 @ 20:24:28
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4 UHF HTML
 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)

  V    -0.02912464 +1   -0.0228710 +1    0.0310826 +1
 Cl    -2.31683790 +1   -0.0223059 +1    0.0290644 +1
 Cl    -0.02677228 +1    2.2646175 +1    0.0315845 +1
 Cl    -0.03051851 +1   -2.3119736 +1    0.0250601 +1
 Cl    -0.02814368 +1   -0.0216674 +1   -2.2552984 +1
 Cl    -0.02985098 +1   -0.0292757 +1    2.3184402 +1
 Cl     2.24446967 +1   -4.8300836 +1    4.8233170 +1
 Cl    -2.32691299 +1   -4.8257139 +1    4.8253815 +1
 Cl    -0.04027313 +1   -2.5416410 +1    4.8298697 +1
 Cl    -0.04431911 +1   -7.1186997 +1    4.8256347 +1
 Cl    -0.03859941 +1   -4.8260117 +1    2.5346151 +1
 Cl    -0.04430664 +1   -4.8328150 +1    7.1099594 +1
 Cl    -2.54166474 +1   -4.8255776 +1    0.0290015 +1
 Cl    -7.11729695 +1   -4.8194421 +1    0.0338563 +1
 Cl    -4.82921534 +1   -2.5373965 +1    0.0327174 +1
 Cl    -4.83224009 +1   -7.1135479 +1    0.0335819 +1
 Cl    -4.82904954 +1   -4.8210894 +1   -2.2611237 +1
 Cl    -4.82736705 +1   -4.8220085 +1    2.3169933 +1
 Cl    -2.53576801 +1   -0.0323608 +1    4.8304792 +1
 Cl    -7.11256803 +1   -0.0293506 +1    4.8270821 +1
 Cl    -4.82323738 +1    2.2529894 +1    4.8286973 +1
 Cl    -4.82688973 +1   -2.3226591 +1    4.8296535 +1
 Cl    -4.82692591 +1   -0.0364205 +1    2.5405804 +1
 Cl    -4.82769130 +1   -0.0297796 +1    7.1173173 +1
  K     2.36147543 +1    2.3694053 +1   -2.3673266 +1
  K    -2.42813317 +1   -2.4242561 +1    2.4226421 +1
  K     2.35279054 +1   -2.4301939 +1    2.4255793 +1
  K    -2.41658490 +1    2.3723176 +1   -2.3609551 +1
  K    -2.42468335 +1   -2.4212725 +1   -2.3578749 +1
  K     2.36540958 +1    2.3706743 +1    2.4192188 +1
  K    -2.42740181 +1    2.3630152 +1    2.4227862 +1
  K     2.35993711 +1   -2.4167989 +1   -2.3690862 +1
  V    -0.04153817 +1   -4.8302114 +1    4.8230526 +1
  V    -4.82982012 +1   -4.8255001 +1    0.0275680 +1
  V    -4.82442322 +1   -0.0347479 +1    4.8294568 +1
 Cl     2.25733779 +1   -0.0240448 +1    0.0343544 +1
 Tv     0.01084133 +1    9.5837656 +1   -0.0069868 +1 
 Tv     0.00991363 +1    0.0107478 +1   -9.5784692 +1 
 Tv     9.57713183 +1    0.0011783 +1   -0.0139409 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 UHF OPEN(4,12) MS=2 PM6-D3H4 THREADS=1
 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440) (PM6-D3H4)

  V     0.33346588 +1   -2.3130205 +1    1.6172885 +1
 Cl    -0.15333257 +1   -3.8833783 +1    3.4348648 +1
 Cl     0.03682427 +1   -0.5636946 +1    3.1831399 +1
 Cl     0.63311234 +1   -4.1715884 +1    0.4046012 +1
 Cl    -1.87881552 +1   -2.1712761 +1    1.2739331 +1
 Cl     2.46969622 +1   -2.4553462 +1    2.5538315 +1
 Cl     2.10251680 +1   -6.9832823 +1    8.4518862 +1
 Cl    -1.11210204 +1   -5.2712711 +1    5.6415091 +1
 Cl    -1.07901131 +1   -6.6319695 +1    8.5052439 +1
 Cl     2.35554927 +1   -5.0417147 +1    6.0224654 +1
 Cl     0.57164425 +1   -3.9490465 +1    8.1529007 +1
 Cl     0.71689549 +1   -7.9074731 +1    5.8290816 +1
 Cl    -4.39278148 +1   -8.8884438 +1   -0.7779233 +1
 Cl    -8.13205931 +1  -11.1310983 +1   -1.8868707 +1
 Cl    -5.80607312 +1  -11.6089098 +1    0.5117178 +1
 Cl    -6.44099561 +1   -8.8890002 +1   -3.1790152 +1
 Cl    -7.45413068 +1   -8.9069651 +1    0.1797832 +1
 Cl    -4.98627421 +1  -11.6819225 +1   -2.5444869 +1
 Cl    -9.07974801 +1    0.7139499 +1   12.7446765 +1
 Cl   -10.74389382 +1   -0.0820711 +1    8.5712824 +1
 Cl    -9.45311503 +1    2.5179576 +1   10.1047828 +1
 Cl   -10.33117120 +1   -1.8198288 +1   11.2271158 +1
 Cl    -7.77700686 +1   -0.2679956 +1    9.8924831 +1
 Cl   -11.97690747 +1    0.9915795 +1   11.3643876 +1
  K     4.49563914 +1    9.6511183 +1  -26.1183986 +1
  K     1.31772427 +1   -2.1182903 +1    5.4739832 +1
  K     4.00928264 +1   -7.5930251 +1    6.0783230 +1
  K     6.91586815 +1   14.5099034 +1  -23.2835654 +1
  K    -6.49659274 +1   -6.4186187 +1   -1.2367203 +1
  K    15.45541743 +1   15.8133220 +1   -0.4902733 +1
  K    -8.50942194 +1   26.7445682 +1    9.1696554 +1
  K    18.53556110 +1    5.4968935 +1  -25.2941460 +1
  V     0.39090357 +1   -5.9757540 +1    6.9103220 +1
  V    -6.13291835 +1  -10.2894905 +1   -1.1614702 +1
  V    -9.72428103 +1    0.3128451 +1   10.5834363 +1
 Cl     0.91679287 +1   -0.9516009 +1    0.0722931 +1
 Tv    -1.34545381 +1   38.1692254 +1   13.9517647 +1 
 Tv    17.69572590 +1   11.1208321 +1  -36.0711246 +1 
 Tv    39.81738840 +1   -4.2843985 +1   21.1819400 +1