Time stamp: Sun Jul 12 08:52:02 2020 Helium (He) (ICSD 44396)

1 Helium (He) (ICSD 44396)

(Previous)    Potassium octapyridinium tris(hexachlorobismuthate(iii)) (BIPGAJ)
(Back)          Elements: He 1 (Z = 36)     (Periodic Table)
(Next)          Lithium (Li) (ICSD 77370)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216           -0.1 calc'd using PM7
                                       PM7:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216           -0.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216           -0.1 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 19:58:56 Mar 07 2020 @ 08:52:37 ARC file May 23 2020 @ 17:09:15
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,3,3) GNORM=4
 Helium (He) (ICSD 44396)
 H=0 hr=element
 He     0.00000000 +1    0.0000000 +1    0.0000000 +1
 He    -2.90771728 +1   -0.8286993 +1    1.7654977 +1
 He     4.62842190 +1    3.3148091 +1    0.0000000 +1
 He     1.72070462 +1    2.4861098 +1    1.7654977 +1
 He    -1.78051599 +1    2.4861093 +1   -1.7655063 +1
 He    -4.68823327 +1    1.6574100 +1   -0.0000086 +1
 He     2.84790592 +1    5.8009184 +1   -1.7655063 +1
 He    -0.05981136 +1    4.9722191 +1   -0.0000086 +1
 He    -3.56103197 +1    4.9722186 +1   -3.5310126 +1
 He    -6.46874925 +1    4.1435193 +1   -1.7655150 +1
 He     1.06738993 +1    8.2870278 +1   -3.5310126 +1
 He    -1.84032735 +1    7.4583284 +1   -1.7655150 +1
 He     1.78051638 +1   -2.4861098 +1   -1.7654977 +1
 He    -1.12720090 +1   -3.3148091 +1    0.0000000 +1
 He     6.40893828 +1    0.8286993 +1   -1.7654977 +1
 He     3.50122100 +1    0.0000000 +1    0.0000000 +1
 He     0.00000039 +1   -0.0000005 +1   -3.5310040 +1
 He    -2.90771689 +1   -0.8286998 +1   -1.7655063 +1
 He     4.62842229 +1    3.3148086 +1   -3.5310040 +1
 He     1.72070501 +1    2.4861093 +1   -1.7655063 +1
 He    -1.78051560 +1    2.4861088 +1   -5.2965103 +1
 He    -4.68823288 +1    1.6574095 +1   -3.5310126 +1
 He     2.84790631 +1    5.8009179 +1   -5.2965103 +1
 He    -0.05981097 +1    4.9722186 +1   -3.5310126 +1
 He     3.56103275 +1   -4.9722196 +1   -3.5309954 +1
 He     0.65331547 +1   -5.8009190 +1   -1.7654977 +1
 He     8.18945466 +1   -1.6574105 +1   -3.5309954 +1
 He     5.28173738 +1   -2.4861098 +1   -1.7654977 +1
 He     1.78051676 +1   -2.4861103 +1   -5.2965017 +1
 He    -1.12720051 +1   -3.3148096 +1   -3.5310040 +1
 He     6.40893867 +1    0.8286988 +1   -5.2965017 +1
 He     3.50122139 +1   -0.0000005 +1   -3.5310040 +1
 He     0.00000078 +1   -0.0000010 +1   -7.0620080 +1
 He    -2.90771650 +1   -0.8287003 +1   -5.2965103 +1
 He     4.62842268 +1    3.3148081 +1   -7.0620080 +1
 He     1.72070540 +1    2.4861088 +1   -5.2965103 +1
 Tv     9.25684381 +1    6.6296183 +1    0.0000000 +1 
 Tv    -5.34154796 +1    7.4583279 +1   -5.2965190 +1 
 Tv     5.34154913 +1   -7.4583295 +1   -5.2964930 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,3,3) GNORM=4 PM6-D3H4 THREADS=1
 Helium (He) (ICSD 44396) (PM6-D3H4)
 H=0 hr=element
 He     0.00000000 +1    0.0000000 +1    0.0000000 +1
 He    -2.90771728 +1   -0.8286993 +1    1.7654977 +1
 He     4.62842190 +1    3.3148091 +1    0.0000000 +1
 He     1.72070462 +1    2.4861098 +1    1.7654977 +1
 He    -1.78051599 +1    2.4861093 +1   -1.7655063 +1
 He    -4.68823327 +1    1.6574100 +1   -0.0000086 +1
 He     2.84790592 +1    5.8009184 +1   -1.7655063 +1
 He    -0.05981136 +1    4.9722191 +1   -0.0000086 +1
 He    -3.56103197 +1    4.9722186 +1   -3.5310126 +1
 He    -6.46874925 +1    4.1435193 +1   -1.7655150 +1
 He     1.06738993 +1    8.2870278 +1   -3.5310126 +1
 He    -1.84032735 +1    7.4583284 +1   -1.7655150 +1
 He     1.78051638 +1   -2.4861098 +1   -1.7654977 +1
 He    -1.12720090 +1   -3.3148091 +1    0.0000000 +1
 He     6.40893828 +1    0.8286993 +1   -1.7654977 +1
 He     3.50122100 +1    0.0000000 +1    0.0000000 +1
 He     0.00000039 +1   -0.0000005 +1   -3.5310040 +1
 He    -2.90771689 +1   -0.8286998 +1   -1.7655063 +1
 He     4.62842229 +1    3.3148086 +1   -3.5310040 +1
 He     1.72070501 +1    2.4861093 +1   -1.7655063 +1
 He    -1.78051560 +1    2.4861088 +1   -5.2965103 +1
 He    -4.68823288 +1    1.6574095 +1   -3.5310126 +1
 He     2.84790631 +1    5.8009179 +1   -5.2965103 +1
 He    -0.05981097 +1    4.9722186 +1   -3.5310126 +1
 He     3.56103275 +1   -4.9722196 +1   -3.5309954 +1
 He     0.65331547 +1   -5.8009190 +1   -1.7654977 +1
 He     8.18945466 +1   -1.6574105 +1   -3.5309954 +1
 He     5.28173738 +1   -2.4861098 +1   -1.7654977 +1
 He     1.78051676 +1   -2.4861103 +1   -5.2965017 +1
 He    -1.12720051 +1   -3.3148096 +1   -3.5310040 +1
 He     6.40893867 +1    0.8286988 +1   -5.2965017 +1
 He     3.50122139 +1   -0.0000005 +1   -3.5310040 +1
 He     0.00000078 +1   -0.0000010 +1   -7.0620080 +1
 He    -2.90771650 +1   -0.8287003 +1   -5.2965103 +1
 He     4.62842268 +1    3.3148081 +1   -7.0620080 +1
 He     1.72070540 +1    2.4861088 +1   -5.2965103 +1
 Tv     9.25684381 +1    6.6296183 +1    0.0000000 +1 
 Tv    -5.34154796 +1    7.4583279 +1   -5.2965190 +1 
 Tv     5.34154913 +1   -7.4583295 +1   -5.2964930 +1