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 | 124.9 | 125.0 | -0.1 |
C4H8O2 | Ethyl acetate | 124.0 | 122.9 | 1.1 |
C2H2O4 | Oxalic Acid | 125.0 | 127.7 | -2.7 |
C4H8O2 | 1,3-Dioxane | 115.0 | 113.5 | 1.5 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 173.4 | 1.0 |
C2H4O4 | Formic acid dimer | 126.2 | 126.6 | -0.4 |
LSDA/6-31G* for aOCO
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-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 | C2H2O4 | Oxalic Acid | -2.7 |
Most positive difference | C4H8O2 | 1,3-Dioxane | 1.5 |