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 |
---|---|---|---|---|
HCOOH | Formic acid | 124.9 | 124.4 | 0.5 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 112.6 | -0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 124.1 | -0.1 |
C2H2O4 | Oxalic Acid | 125.0 | 140.2 | -15.2 |
C3H2O3 | vinylene carbonate | 108.8 | 109.2 | -0.4 |
C2H4O4 | Formic acid dimer | 126.2 | 129.2 | -3.0 |
TPSSh/STO-3G for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -15.2 |
Most positive difference | HCOOH | Formic acid | 0.5 |