Time stamp: Thu Mar 11 08:55:57 2021 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

1621 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.20   8.20   8.20  90.00  90.00  90.00    551.97  3.113         -414.8 calc'd using PM7
                                       PM7:     8.29   8.28   8.40  89.72  89.98  89.97    576.85  2.979         -451.6 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.40   6.43   6.75  76.81  92.50  89.60    270.40  6.356         -575.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:28:32 Feb 24 2021 @ 21:39:59 ARC file Feb 27 2021 @ 06:41:43 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

 Sb    -0.24507880 +1   -0.2033843 +1   -0.1329397 +1
 Sb    -5.52867669 +1   -0.1757602 +1   -0.1537036 +1
 Sb    -2.89282254 +1   -4.6322272 +1   -0.0543282 +1
 Sb    -2.89729037 +1   -1.6368283 +1   -4.3293917 +1
 Na    -6.16493678 +1   -3.6556098 +1   -2.5396765 +1
 Na     0.36708879 +1   -3.6451687 +1   -2.5927384 +1
 Na    -2.87556095 +1    2.1992844 +1   -2.4088690 +1
 Na    -2.89528941 +1   -1.5411055 +1    2.8773524 +1
  F    -0.12313311 +1    1.3661681 +1    0.9859447 +1
  F    -0.12743811 +1   -1.7510903 +1   -1.2455751 +1
  F     1.16779903 +1    0.6548025 +1   -1.1181626 +1
  F    -1.56749536 +1   -0.9239866 +1    1.0435633 +1
  F     1.15492081 +1   -0.8730715 +1    1.0013264 +1
  F    -1.53551952 +1    0.6859650 +1   -1.2274301 +1
  F    -5.64873723 +1    1.3808031 +1    0.9823714 +1
  F    -5.63583305 +1   -1.7262332 +1   -1.2626543 +1
  F    -4.21118292 +1    0.7101196 +1   -1.2122480 +1
  F    -6.94359941 +1   -0.8411002 +1    0.9684676 +1
  F    -4.23828607 +1   -0.9102484 +1    1.0507168 +1
  F    -6.93339546 +1    0.6829088 +1   -1.1497283 +1
  F    -2.90964831 +1   -3.1420335 +1    1.1364759 +1
  F    -2.89630753 +1   -6.2630460 +1   -1.0879345 +1
  F    -1.48086510 +1   -3.9744479 +1   -1.1611514 +1
  F    -4.20931450 +1   -5.5604473 +1    1.0021738 +1
  F    -1.60318373 +1   -5.5494915 +1    1.0373921 +1
  F    -4.27189171 +1   -3.9398088 +1   -1.1786853 +1
  F    -2.90436682 +1   -0.0237383 +1   -3.3096556 +1
  F    -2.88845577 +1   -3.1284748 +1   -5.5570116 +1
  F    -1.57350129 +1   -0.9134492 +1   -5.5275213 +1
  F    -4.30422797 +1   -2.4745267 +1   -3.3478925 +1
  F    -1.52331148 +1   -2.4830251 +1   -3.3069721 +1
  F    -4.18410840 +1   -0.9091122 +1   -5.5596711 +1
 Tv     5.81048502 +1    3.4425427 +1   -4.8128232 +1 
 Tv     5.91096562 +1   -3.3919842 +1    4.7021406 +1 
 Tv     0.04877986 +1    6.8076374 +1    4.9224234 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919) (PM6-D3H4)

 Sb     0.07520529 +1    0.4614615 +1   -0.5852137 +1
 Sb    -5.25443897 +1   -0.5688323 +1   -0.2808011 +1
 Sb    -2.82804421 +1   -4.2588055 +1   -0.1675649 +1
 Sb    -3.55170632 +1   -2.0970222 +1   -3.7450707 +1
 Na    -6.05193526 +1   -3.7978759 +1   -1.7477669 +1
 Na    -0.55903727 +1   -2.6320459 +1   -2.0731880 +1
 Na    -2.85685293 +1    0.9247196 +1   -2.0040347 +1
 Na    -2.38079699 +1   -1.3230555 +1    1.5150212 +1
  F    -0.16620965 +1    1.7329611 +1    1.1655568 +1
  F     0.38345371 +1   -0.7233213 +1   -2.4183530 +1
  F     1.50888587 +1    1.9023715 +1   -0.2338985 +1
  F    -1.38619422 +1   -0.7365764 +1   -1.0893653 +1
  F     0.05702471 +1   -0.6366642 +1    1.1896018 +1
  F    -1.24590722 +1    1.9081716 +1   -0.6938478 +1
  F    -5.67407870 +1    0.5100279 +1    1.4208782 +1
  F    -4.49319220 +1   -1.2273172 +1   -2.1948263 +1
  F    -3.95432442 +1    0.8662820 +1   -0.1701985 +1
  F    -7.01296891 +1   -1.1489972 +1    0.7925876 +1
  F    -3.60329357 +1   -1.6130889 +1   -0.3162209 +1
  F    -7.12841822 +1    0.2174631 +1   -0.7736177 +1
  F    -2.73968787 +1   -3.3969759 +1    1.5582746 +1
  F    -2.63519684 +1   -5.7640273 +1   -1.5265491 +1
  F    -1.31945768 +1   -2.7470090 +1    0.0369361 +1
  F    -4.42178506 +1   -5.6715464 +1   -0.3859359 +1
  F    -2.25530073 +1   -6.0132738 +1    0.8612022 +1
  F    -4.58975752 +1   -3.4698164 +1   -0.1801020 +1
  F    -3.31134465 +1   -3.0465477 +1   -1.8922061 +1
  F    -3.25506929 +1   -3.3874077 +1   -5.1710603 +1
  F    -1.44638685 +1   -1.1863672 +1   -5.4179649 +1
  F    -4.94594648 +1   -3.5632895 +1   -3.6710636 +1
  F    -1.66509517 +1   -2.5674602 +1   -3.8606643 +1
  F    -3.55546024 +1   -0.8586181 +1   -5.3847900 +1
 Tv     4.96483480 +1    0.4755865 +1   -4.0127346 +1 
 Tv     4.09095731 +1   -0.7982167 +1    4.8956806 +1 
 Tv     0.88503293 +1    6.2859151 +1    2.3094148 +1