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 | 106.7 | -0.4 |
CH3OH | Methyl alcohol | 108.9 | 108.1 | 0.7 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.0 | -1.5 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 106.6 | -1.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 108.2 | -0.9 |
QCISD/aug-cc-pVDZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HOCH2COOH | Hydroxyacetic acid | -1.5 |
Most positive difference | CH3OH | Methyl alcohol | 0.7 |