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 | 105.7 | -1.3 |
H2O+ | water cation | 109.3 | 110.5 | -1.2 |
H3O+ | hydronium cation | 111.3 | 113.6 | -2.3 |
mPW1PW91/6-31+G** for aHOH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.4 | -2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H3O+ | hydronium cation | -2.3 |
Most positive difference | H2O+ | water cation | -1.2 |