IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 106.3 | 106.6 | -0.3 |
PBEPBE/6-311+G(3df,2pd) for aHOC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.25 are in the 0.25 bin. Differences less than -0.35 are in the -0.35 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -0.1 | -4.99999999999999E-02 | 5.55111512312578E-17 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -0.3 |
Most positive difference | HCOOH | Formic acid | -0.3 |