Time stamp: Thu Mar 11 08:55:57 2021 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)

844 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        38248.3 calc'd using PM7
                                       PM7:     9.58   9.58   9.58  89.86  89.93  89.89    879.16  2.583         -387.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    41.12  41.76  45.02  93.26  87.57  93.20  76995.07  0.029          598.4 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:06:15 Feb 24 2021 @ 14:42:30 ARC file Feb 26 2021 @ 06:48:30 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 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) UHF OPEN(4,12) MS=2 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440) (PM6-D3H4)

  V     0.29456751 +1   -2.2894739 +1    1.5676519 +1
 Cl    -0.42095954 +1   -3.9020239 +1    3.2978341 +1
 Cl    -0.04860830 +1   -0.5672233 +1    3.1565940 +1
 Cl     0.69032527 +1   -4.0942569 +1    0.3365701 +1
 Cl    -1.88301652 +1   -2.1633851 +1    1.0706783 +1
 Cl     2.39599160 +1   -2.4523862 +1    2.5913678 +1
 Cl     2.24100254 +1   -6.9649969 +1    8.5174585 +1
 Cl    -0.93508922 +1   -5.2328220 +1    5.7094422 +1
 Cl    -0.86486640 +1   -6.7850672 +1    8.5970211 +1
 Cl     2.46846562 +1   -5.1623695 +1    6.0202266 +1
 Cl     0.64278649 +1   -3.9421127 +1    8.2113869 +1
 Cl     0.72665195 +1   -7.9332048 +1    5.8456875 +1
 Cl    -4.39512588 +1   -8.9431074 +1   -0.7894531 +1
 Cl    -8.12438334 +1  -11.3419006 +1   -1.8170570 +1
 Cl    -5.85733046 +1  -11.6292330 +1    0.5103861 +1
 Cl    -6.55947381 +1   -8.9738366 +1   -3.1961417 +1
 Cl    -7.42070139 +1   -8.7202659 +1   -0.0374387 +1
 Cl    -4.95734534 +1  -11.6031550 +1   -2.5753326 +1
 Cl    -9.11160590 +1    0.7415787 +1   12.7450234 +1
 Cl   -10.81709328 +1   -0.0707129 +1    8.5987228 +1
 Cl    -9.50841852 +1    2.5264635 +1   10.0942098 +1
 Cl   -10.39045525 +1   -1.7996314 +1   11.2291897 +1
 Cl    -7.79702535 +1   -0.2531731 +1    9.9150802 +1
 Cl   -12.00490137 +1    1.0070355 +1   11.3791767 +1
  K     4.44964791 +1    9.7264293 +1  -26.0610811 +1
  K     1.09114163 +1   -2.3051421 +1    5.4011943 +1
  K     3.84638410 +1   -7.9848700 +1    6.0927379 +1
  K     6.92622162 +1   14.5326768 +1  -23.2788859 +1
  K    -5.94631886 +1   -6.4006486 +1   -1.6461555 +1
  K    15.53981123 +1   15.8711472 +1   -0.4130575 +1
  K    -8.47436553 +1   27.1157744 +1    9.1206906 +1
  K    18.70852800 +1    5.6169098 +1  -25.2728224 +1
  V     0.53198622 +1   -5.9920290 +1    6.9835835 +1
  V    -6.19684740 +1  -10.3261409 +1   -1.1513421 +1
  V    -9.76024417 +1    0.3184114 +1   10.5897080 +1
 Cl     0.93795704 +1   -0.9077754 +1    0.0413824 +1
 Tv    -1.33205479 +1   38.6671835 +1   13.9263654 +1 
 Tv    17.72774681 +1   11.1462481 +1  -36.1313477 +1 
 Tv    39.55513412 +1   -4.1977752 +1   21.0734451 +1