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 |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 121.8 | 0.1 |
CH2CHCHO | Acrolein | 121.3 | 120.9 | 0.4 |
CH2CHCHO | Acrolein | 120.2 | 120.9 | -0.7 |
CH3OCHO | methyl formate | 109.3 | 125.0 | -15.7 |
CH2O2 | Dioxirane | 115.8 | 116.0 | -0.2 |
B2PLYP=FULLultrafine/aug-cc-pCVTZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -15.7 |
Most positive difference | CH2CHCHO | Acrolein | 0.4 |