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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for LiB (Lithium boride)
3Π C*V
1910171554
InChI=1S/B.Li INChIKey=PPTSBERGOGHCHC-UHFFFAOYSA-N
PBE1PBE/6-31G
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Li1 |
0.0000 |
0.0000 |
-1.3473 |
| B2 |
0.0000 |
0.0000 |
0.8084 |
Atom - Atom Distances (Å)
| |
Li1 |
B2 |
| Li1 |
| 2.1557 |
| B2 |
2.1557 |
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Maximum atom distance is 2.1557Å
between atoms Li1 and B2.
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.