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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.3 | -0.2 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
C2H6 | Ethane | 108.0 | 107.7 | 0.3 |
C2H4 | Ethylene | 117.6 | 116.9 | 0.7 |
C3H6 | Cyclopropane | 114.5 | 114.7 | -0.2 |
M06-2X/CEP-121G* for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2CO | Formaldehyde | -0.2 |
Most positive difference | C2H4 | Ethylene | 0.7 |