Time stamp: Thu Mar 11 08:55:57 2021
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 25 2021 @ 21:41:39 |
Feb 23 2021 @ 20:57:57
ARC file |
Feb 25 2021 @ 02:12:04 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
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) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
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