Time stamp: Sun Jul 12 08:52:02 2020 Sodium perchlorate (NaClO4) (ICSD 1409185)

616 Sodium perchlorate (NaClO4) (ICSD 1409185)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.05   6.53   7.08  90.00  90.00  90.00    325.88  2.496          -99.0 calc'd using PM7
                                       PM7:     6.28   7.23   6.22  89.91  89.85  89.89    282.55  2.878         -122.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.08   7.00   7.00  70.36  54.67  54.73    263.66  3.085         -202.7 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 07:18:29 Mar 08 2020 @ 12:30:21 ARC file May 25 2020 @ 09:11:17
 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
 Sodium perchlorate (NaClO4) (ICSD 1409185)
 h=-91.6 hr=crc
  O    -0.44003184 +1   -0.7146234 +1    0.9093983 +1
  O    -2.57902504 +1    0.1203283 +1    2.8596399 +1
  O     0.81977843 +1   -2.6592191 +1    1.2488593 +1
  O    -0.93095056 +1   -1.8235858 +1    3.0254726 +1
  O    -2.87200854 +1   -3.6069494 +1   -2.4844964 +1
  O     1.13669824 +1   -3.4176550 +1    3.5383462 +1
  O    -4.14857729 +1   -5.8064879 +1   -2.2067660 +1
  O     0.31699863 +1   -5.6114826 +1    3.5950133 +1
  O     1.71726298 +1   -0.6984044 +1    2.2308766 +1
  O    -2.85024389 +1   -1.7908805 +1    1.6027029 +1
  O     1.65087115 +1   -0.8885229 +1   -0.1191778 +1
  O    -3.21950148 +1   -1.9418111 +1    3.8259924 +1
  O    -2.28649904 +1   -5.1429414 +1   -0.8739579 +1
  O    -0.93334198 +1   -4.0989246 +1    2.2593336 +1
  O    -1.86163424 +1   -5.6716832 +1   -3.0286581 +1
  O    -0.90022158 +1   -3.8263808 +1    4.6076695 +1
 Cl     0.92547243 +1   -1.2184248 +1    1.1214249 +1
 Cl    -2.27856661 +1   -1.3085216 +1    2.8848829 +1
 Cl    -2.91690022 +1   -5.0419918 +1   -2.2152184 +1
 Cl    -0.08870233 +1   -4.2270623 +1    3.4421888 +1
 Na    -2.09917078 +1   -1.7307951 +1   -0.6981430 +1
 Na     0.73203510 +1   -0.9346616 +1    4.6635633 +1
 Na     0.11204056 +1   -4.6204412 +1   -0.0863435 +1
 Na    -3.08293830 +1   -4.7665067 +1    1.3821113 +1
 Tv     3.42605865 +1   -0.1899045 +1   -5.2584830 +1 
 Tv     6.02731690 +1    0.9912952 +1    3.8745071 +1 
 Tv    -0.59593631 +1    6.1603907 +1   -0.6298794 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 PM6-D3H4 THREADS=1
 Sodium perchlorate (NaClO4) (ICSD 1409185) (PM6-D3H4)
 h=-91.6 hr=crc
  O     0.04723262 +1    0.4011202 +1   -0.4774433 +1
  O    -2.82003162 +1   -0.8620761 +1    2.9704648 +1
  O     0.66795181 +1   -1.8853159 +1   -0.1813648 +1
  O    -1.62529828 +1   -2.9278682 +1    2.9219035 +1
  O    -3.68297248 +1   -3.4823799 +1   -1.6457456 +1
  O     0.21313010 +1   -3.2583393 +1    4.4881558 +1
  O    -2.46835622 +1   -5.5364540 +1   -1.6952044 +1
  O     0.82632562 +1   -5.5465379 +1    4.7981691 +1
  O     1.04535975 +1   -0.2819606 +1    1.5816494 +1
  O    -1.16023496 +1   -1.2780584 +1    1.3084897 +1
  O     2.32574139 +1   -0.1889684 +1   -0.4331238 +1
  O    -3.23166485 +1   -2.4694739 +1    1.2192245 +1
  O    -4.13642659 +1   -5.1390584 +1   -0.0348052 +1
  O    -0.17461604 +1   -4.8692391 +1    2.7374682 +1
  O    -2.07718912 +1   -3.9295550 +1    0.0611903 +1
  O    -1.44894160 +1   -4.9478407 +1    4.7577381 +1
 Cl     1.01266233 +1   -0.5189364 +1    0.1535949 +1
 Cl    -2.25184182 +1   -1.8727148 +1    2.1026361 +1
 Cl    -3.04907637 +1   -4.5336271 +1   -0.8268172 +1
 Cl    -0.13691948 +1   -4.6257677 +1    4.1648324 +1
 Na    -2.07950505 +1   -1.2136588 +1   -1.3272433 +1
 Na     0.76196901 +1   -1.2253039 +1    3.6303308 +1
 Na     0.11923348 +1   -3.9189968 +1    0.6848723 +1
 Na    -3.22556874 +1   -5.1893502 +1    2.6074522 +1
 Tv     6.65087301 +1    2.5387359 +1   -3.8142105 +1 
 Tv     6.17853489 +1    1.2508921 +1    3.0460517 +1 
 Tv     1.79636270 +1    6.6942028 +1   -0.9842887 +1