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 |
---|---|---|---|---|
H2O | Water | 104.5 | 103.9 | 0.6 |
H2O+ | water cation | 109.3 | 110.3 | -1.0 |
H3O+ | hydronium cation | 111.3 | 113.2 | -1.9 |
B2PLYP=FULLultrafine/6-31G** for aHOH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H3O+ | hydronium cation | -1.9 |
Most positive difference | H2O | Water | 0.6 |