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 |
---|---|---|---|---|
FNO3 | Fluorine nitrate | 106.0 | 106.0 | -0.0 |
MP3=FULL/6-31+G** for aNOF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.0025 | -0.002 | -0.0015 | -0.001 | -0.0005 | 0 | 0.0005 | 0.001 | 0.0015 | 0.002 | 0.0025 | 0.003 | 0.0035 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | FNO3 | Fluorine nitrate | -0.0 |
Most positive difference | FNO3 | Fluorine nitrate | -0.0 |