Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3Br | methyl bromide | 111.2 | 111.1 | 0.1 |
CH3I | methyl iodide | 111.4 | 111.4 | 0.0 |
CH2Br2 | dibromomethane | 110.9 | 112.3 | -1.4 |
C2H5Br | Ethyl bromide | 108.9 | 108.5 | 0.4 |
C2H5Br | Ethyl bromide | 109.9 | 109.4 | 0.5 |
CH2BrCl | Methane, bromochloro- | 109.5 | 112.0 | -2.5 |
C2H5I | Ethyl iodide | 109.9 | 109.5 | 0.3 |
C2H5I | Ethyl iodide | 109.3 | 108.4 | 1.0 |
C2H5I | Ethyl iodide | 107.9 | 108.3 | -0.4 |
CH2I2 | Diiodomethane | 111.6 | 111.8 | -0.2 |
CH2FI | fluoroiodomethane | 113.0 | 112.9 | 0.1 |
CH2ClI | chloroiodomethane | 111.0 | 111.8 | -0.8 |
H2CSe | Selenoformaldehyde | 117.9 | 116.5 | 1.4 |
M06-2X/cc-pVTZ-PP for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2BrCl | Methane, bromochloro- | -2.5 |
Most positive difference | H2CSe | Selenoformaldehyde | 1.4 |