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 | 110.5 | -4.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 105.7 | 3.3 |
C3H8O2 | 1,3-Propanediol | 97.0 | 112.3 | -15.3 |
CH2CHOH | ethenol | 108.3 | 111.5 | -3.2 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 137.3 | -17.9 |
LSDA/6-31G for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HOCO+ | Hydrocarboxyl cation | -17.9 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 3.3 |