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 |
---|---|---|---|---|
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
CH3OH | Methyl alcohol | 108.9 | 109.0 | -0.1 |
C3H6O | 2-Propen-1-ol | 107.3 | 109.0 | -1.7 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 122.5 | -3.1 |
LSDA/aug-cc-pVTZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HOCO+ | Hydrocarboxyl cation | -3.1 |
Most positive difference | CH3OH | Methyl alcohol | -0.1 |