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 |
---|---|---|---|---|
CH2CHCHO | Acrolein | 120.3 | 120.6 | -0.3 |
CH2CHCHO | Acrolein | 121.4 | 120.6 | 0.8 |
CH2CHCH3 | Propene | 124.8 | 124.7 | 0.1 |
CH3CH2CHO | Propanal | 113.8 | 113.8 | 0.0 |
CH2CHCH2F | Allyl Fluoride | 124.6 | 124.6 | -0.0 |
CH2CHCH2F | Allyl Fluoride | 121.6 | 111.5 | 10.1 |
C3H5 | Allyl radical | 124.6 | 124.4 | 0.2 |
C3H4 | cyclopropene | 50.8 | 50.8 | 0.0 |
C3H4 | cyclopropene | 64.6 | 64.6 | -0.0 |
C4H6 | 1-Methylcyclopropene | 152.8 | 72.6 | 80.2 |
C3 | carbon trimer | 180.0 | 180.0 | 0.0 |
CCSD=FULL/cc-pVQZ for aCCC
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-10 | 0 | 10 | 20 | 30 | 40 | 50 | 60 | 70 | 80 | 90 | 100 | 110 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2CHCHO | Acrolein | -0.3 |
Most positive difference | C4H6 | 1-Methylcyclopropene | 80.2 |