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 0.0 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: 5.69 3.53 3.53 120.00 90.00 90.00 61.47 0.216 0.0 calc'd using PM6
X-Ray PM7 PM6
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 0.00000000 +1 0.00000000 +1
He -2.90771728 +1 -0.82869932 +1 1.76549768 +1
He 4.62842190 +1 3.31480914 +1 0.00000000 +1
He 1.72070462 +1 2.48610982 +1 1.76549768 +1
He -1.78051599 +1 2.48610931 +1 -1.76550632 +1
He -4.68823327 +1 1.65740999 +1 -0.00000864 +1
He 2.84790592 +1 5.80091844 +1 -1.76550632 +1
He -0.05981136 +1 4.97221913 +1 -0.00000864 +1
He -3.56103197 +1 4.97221862 +1 -3.53101264 +1
He -6.46874925 +1 4.14351930 +1 -1.76551497 +1
He 1.06738993 +1 8.28702775 +1 -3.53101264 +1
He -1.84032735 +1 7.45832844 +1 -1.76551497 +1
He 1.78051638 +1 -2.48610982 +1 -1.76549768 +1
He -1.12720090 +1 -3.31480914 +1 0.00000000 +1
He 6.40893828 +1 0.82869932 +1 -1.76549768 +1
He 3.50122100 +1 0.00000000 +1 0.00000000 +1
He 0.00000039 +1 -0.00000051 +1 -3.53100400 +1
He -2.90771689 +1 -0.82869983 +1 -1.76550632 +1
He 4.62842229 +1 3.31480862 +1 -3.53100400 +1
He 1.72070501 +1 2.48610931 +1 -1.76550632 +1
He -1.78051560 +1 2.48610880 +1 -5.29651032 +1
He -4.68823288 +1 1.65740948 +1 -3.53101264 +1
He 2.84790631 +1 5.80091793 +1 -5.29651032 +1
He -0.05981097 +1 4.97221862 +1 -3.53101264 +1
He 3.56103275 +1 -4.97221964 +1 -3.53099536 +1
He 0.65331547 +1 -5.80091896 +1 -1.76549768 +1
He 8.18945466 +1 -1.65741050 +1 -3.53099536 +1
He 5.28173738 +1 -2.48610982 +1 -1.76549768 +1
He 1.78051676 +1 -2.48611033 +1 -5.29650168 +1
He -1.12720051 +1 -3.31480965 +1 -3.53100400 +1
He 6.40893867 +1 0.82869881 +1 -5.29650168 +1
He 3.50122139 +1 -0.00000051 +1 -3.53100400 +1
He 0.00000078 +1 -0.00000102 +1 -7.06200800 +1
He -2.90771650 +1 -0.82870034 +1 -5.29651032 +1
He 4.62842268 +1 3.31480811 +1 -7.06200800 +1
He 1.72070540 +1 2.48610880 +1 -5.29651032 +1
Tv 9.25684381 +1 6.62961827 +1 0.00000000 +1
Tv -5.34154796 +1 7.45832793 +1 -5.29651897 +1
Tv 5.34154913 +1 -7.45832946 +1 -5.29649303 +1
Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
Helium (He) (ICSD 44396)
H=0 hr=element
He 0.00000000 +1 0.00000000 +1 0.00000000 +1
He -2.90771728 +1 -0.82869932 +1 1.76549768 +1
He 4.62842190 +1 3.31480914 +1 0.00000000 +1
He 1.72070462 +1 2.48610982 +1 1.76549768 +1
He -1.78051599 +1 2.48610931 +1 -1.76550632 +1
He -4.68823327 +1 1.65740999 +1 -0.00000864 +1
He 2.84790592 +1 5.80091844 +1 -1.76550632 +1
He -0.05981136 +1 4.97221913 +1 -0.00000864 +1
He -3.56103197 +1 4.97221862 +1 -3.53101264 +1
He -6.46874925 +1 4.14351930 +1 -1.76551497 +1
He 1.06738993 +1 8.28702775 +1 -3.53101264 +1
He -1.84032735 +1 7.45832844 +1 -1.76551497 +1
He 1.78051638 +1 -2.48610982 +1 -1.76549768 +1
He -1.12720090 +1 -3.31480914 +1 0.00000000 +1
He 6.40893828 +1 0.82869932 +1 -1.76549768 +1
He 3.50122100 +1 0.00000000 +1 0.00000000 +1
He 0.00000039 +1 -0.00000051 +1 -3.53100400 +1
He -2.90771689 +1 -0.82869983 +1 -1.76550632 +1
He 4.62842229 +1 3.31480862 +1 -3.53100400 +1
He 1.72070501 +1 2.48610931 +1 -1.76550632 +1
He -1.78051560 +1 2.48610880 +1 -5.29651032 +1
He -4.68823288 +1 1.65740948 +1 -3.53101264 +1
He 2.84790631 +1 5.80091793 +1 -5.29651032 +1
He -0.05981097 +1 4.97221862 +1 -3.53101264 +1
He 3.56103275 +1 -4.97221964 +1 -3.53099536 +1
He 0.65331547 +1 -5.80091896 +1 -1.76549768 +1
He 8.18945466 +1 -1.65741050 +1 -3.53099536 +1
He 5.28173738 +1 -2.48610982 +1 -1.76549768 +1
He 1.78051676 +1 -2.48611033 +1 -5.29650168 +1
He -1.12720051 +1 -3.31480965 +1 -3.53100400 +1
He 6.40893867 +1 0.82869881 +1 -5.29650168 +1
He 3.50122139 +1 -0.00000051 +1 -3.53100400 +1
He 0.00000078 +1 -0.00000102 +1 -7.06200800 +1
He -2.90771650 +1 -0.82870034 +1 -5.29651032 +1
He 4.62842268 +1 3.31480811 +1 -7.06200800 +1
He 1.72070540 +1 2.48610880 +1 -5.29651032 +1
Tv 9.25684381 +1 6.62961827 +1 0.00000000 +1
Tv -5.34154796 +1 7.45832793 +1 -5.29651897 +1
Tv 5.34154913 +1 -7.45832946 +1 -5.29649303 +1