Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SiH3+ | Silyl cation | 120.0 | 120.0 | -0.0 |
LSDA/Def2TZVPP for aHSiH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.000001 | -0.0000009 | -0.0000008 | -0.0000007 | -0.0000006 | -0.0000005 | -0.0000004 | -0.0000003 | -0.0000002 | -0.0000001 | 0 | 0.0000001 | 0.0000002 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SiH3+ | Silyl cation | -0.0 |
Most positive difference | SiH3+ | Silyl cation | -0.0 |