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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2O | Water | 104.5 | 104.6 | -0.1 |
H2O+ | water cation | 109.3 | 109.4 | -0.1 |
CCSD(T)=FULL/6-311+G(3df,2p) for aHOH
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-0.1 | -0.09 | -0.08 | -0.07 | -0.06 | -0.05 | -0.04 | -0.03 | -0.02 | -0.01 | 1.38777878078145E-17 | 0.01 | 0.02 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2O+ | water cation | -0.1 |
Most positive difference | H2O | Water | -0.1 |