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 | 125.6 | -0.7 |
CH3COOH | Acetic acid | 123.0 | 122.5 | 0.5 |
CH3OCHO | methyl formate | 125.9 | 125.9 | -0.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C2H2O4 | Oxalic Acid | 125.0 | 125.4 | -0.4 |
CH2O2 | Dioxirane | 66.2 | 65.0 | 1.2 |
C3H2O3 | vinylene carbonate | 108.8 | 108.4 | 0.4 |
CCSD=FULL/aug-cc-pVTZ for aOCO
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-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -0.7 |
Most positive difference | CH2O2 | Dioxirane | 1.2 |