Time stamp: Sun Jul 12 08:52:02 2020 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)

834 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.91   3.30   3.78  90.00  90.00  90.00     98.67  3.446         -124.0 calc'd using PM7
                                       PM7:     6.66   3.06   3.97  90.06  89.94  89.91     81.10  4.193         -134.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.82   2.65   3.31  90.01  90.02 102.80    101.30  3.357         -374.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 15:02:26 Mar 07 2020 @ 11:27:18 ARC file May 26 2020 @ 07:15:47
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,3,2) GNORM=4
 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
 h=-145.0 HR=crc
  V    -0.22385980 +1   -0.1144864 +1   -0.0766745 +1
  V    -1.83913910 +1    2.2699642 +1   -0.6146634 +1
 Cl     1.67274523 +1    1.0921772 +1   -0.1494570 +1
 Cl    -3.73439570 +1    1.0623838 +1   -0.5404624 +1
  O    -1.06892900 +1    1.3925566 +1    1.0037280 +1
  O    -0.99305070 +1    0.7638339 +1   -1.6930935 +1
  V    -1.00110980 +1   -2.8579029 +1   -1.2002493 +1
  V    -2.61129897 +1   -0.4739465 +1   -1.7399414 +1
 Cl     0.89781462 +1   -1.6549065 +1   -1.2720906 +1
 Cl    -4.50841261 +1   -1.6781134 +1   -1.6661496 +1
  O    -1.84222444 +1   -1.3500981 +1   -0.1206000 +1
  O    -1.76676557 +1   -1.9802320 +1   -2.8172165 +1
  V    -1.77487186 +1   -5.6011371 +1   -2.3251229 +1
  V    -3.38632915 +1   -3.2172673 +1   -2.8629146 +1
 Cl     0.12196022 +1   -4.3957748 +1   -2.3986798 +1
 Cl    -5.28331050 +1   -4.4202777 +1   -2.7947586 +1
  O    -2.61713968 +1   -4.0950775 +1   -1.2442951 +1
  O    -2.54105385 +1   -4.7227052 +1   -3.9418982 +1
  V     1.01046040 +1   -1.8369895 +1    3.2886147 +1
  V    -0.60208671 +1    0.5478466 +1    2.7510173 +1
 Cl     2.90740991 +1   -0.6330254 +1    3.2193266 +1
 Cl    -2.49972703 +1   -0.6561783 +1    2.8241607 +1
  O     0.16620621 +1   -0.3315962 +1    4.3678400 +1
  O     0.23983607 +1   -0.9574729 +1    1.6702301 +1
  V     0.23356150 +1   -4.5794722 +1    2.1644162 +1
  V    -1.37629147 +1   -2.1946768 +1    1.6265349 +1
 Cl     2.13159973 +1   -3.3758003 +1    2.0914262 +1
 Cl    -3.27420329 +1   -3.3986076 +1    1.6977043 +1
  O    -0.61040530 +1   -3.0730140 +1    3.2425401 +1
  O    -0.53720543 +1   -3.7022744 +1    0.5459531 +1
  V    -0.53708283 +1   -7.3239790 +1    1.0401690 +1
  V    -2.15151042 +1   -4.9387625 +1    0.5019475 +1
 Cl     1.35714956 +1   -6.1157674 +1    0.9659517 +1
 Cl    -4.04802260 +1   -6.1443267 +1    0.5751228 +1
  O    -1.38439037 +1   -5.8162405 +1    2.1183034 +1
  O    -1.30622032 +1   -6.4465535 +1   -0.5782289 +1
 Tv     6.10580711 +1   -0.6799459 +1   -2.5696061 +1 
 Tv    -2.31997117 +1   -8.2301862 +1   -3.3728342 +1 
 Tv     2.45793715 +1   -3.4421392 +1    6.7302713 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,3,2) GNORM=4 PM6-D3H4 THREADS=1
 Vanadium(iii) oxychloride (VOCl) (ICSD 1981) (PM6-D3H4)
 h=-145.0 HR=crc
  V     1.07338740 +1   -1.0256513 +1   -0.7437547 +1
  V    -2.52049173 +1    1.9910385 +1   -0.0913874 +1
 Cl     1.84055699 +1   -0.0195526 +1   -0.4886234 +1
 Cl    -3.42665037 +1    0.9444290 +1   -0.3583702 +1
  O    -1.28718298 +1    1.2917136 +1    1.1623432 +1
  O    -0.57707488 +1   -0.0973517 +1   -1.5342971 +1
  V     0.05415592 +1   -3.4401324 +1   -1.5291513 +1
  V    -3.26973579 +1   -0.2566264 +1   -0.9882959 +1
 Cl     1.01716158 +1   -2.2524120 +1   -1.3180523 +1
 Cl    -4.21162580 +1   -1.4970180 +1   -1.2647983 +1
  O    -2.12307541 +1   -1.0884190 +1    0.1860897 +1
  O    -1.25956925 +1   -2.4846565 +1   -2.6685049 +1
  V    -0.75714023 +1   -5.6669831 +1   -2.4070212 +1
  V    -4.30176051 +1   -2.6781118 +1   -1.8265813 +1
 Cl     0.19717585 +1   -4.6879167 +1   -2.1345338 +1
 Cl    -5.09992826 +1   -3.6961743 +1   -2.1061722 +1
  O    -2.70342569 +1   -3.5891780 +1   -0.7420607 +1
  O    -2.02821744 +1   -4.9312662 +1   -3.6307419 +1
  V     1.86520397 +1   -2.3385552 +1    2.2463755 +1
  V    -1.68101487 +1    0.6737168 +1    2.8619250 +1
 Cl     2.67730691 +1   -1.3286392 +1    2.5038610 +1
 Cl    -2.58256359 +1   -0.3607190 +1    2.5734896 +1
  O    -0.36609720 +1   -0.1076135 +1    4.0962702 +1
  O     0.30866910 +1   -1.4664413 +1    1.1773132 +1
  V     0.83012834 +1   -4.7642408 +1    1.3880544 +1
  V    -2.41867843 +1   -1.5949665 +1    1.9807861 +1
 Cl     1.79436397 +1   -3.5418640 +1    1.7040470 +1
 Cl    -3.39727829 +1   -2.7890579 +1    1.7136178 +1
  O    -1.13329484 +1   -2.5353137 +1    3.0349537 +1
  O    -0.34284768 +1   -3.9507092 +1    0.3057858 +1
  V     0.09499644 +1   -7.0342771 +1    0.5123769 +1
  V    -3.48462271 +1   -4.0080277 +1    1.1745765 +1
 Cl     1.00666143 +1   -5.9775733 +1    0.7737523 +1
 Cl    -4.28470589 +1   -5.0016493 +1    0.8787995 +1
  O    -1.88830291 +1   -4.9701592 +1    2.0518589 +1
  O    -1.15881438 +1   -6.3034241 +1   -0.7163838 +1
 Tv    11.38947606 +1    0.0421931 +1   -3.1696078 +1 
 Tv    -2.53742246 +1   -7.0739747 +1   -2.6308499 +1 
 Tv     1.62285995 +1   -2.7402339 +1    5.8050834 +1