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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 |
|---|---|---|---|---|
| P4 | Phosphorus tetramer | 60.0 | 60.0 | -0.0 |
BLYP/aug-cc-pVDZ for aPPP
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| -0.000000000000008 | -0.000000000000007 | -0.000000000000006 | -0.000000000000005 | -0.000000000000004 | -0.000000000000003 | -0.000000000000002 | -0.000000000000001 | -1.57772181044202E-30 | 9.99999999999999E-16 | 0.000000000000002 | 0.000000000000003 | 0.000000000000004 | ||||||||||||||||||||||||||||
| Angle difference calc. - exp. (degrees) | ||||||||||||||||||||||||||||||||||||||||
| Species | Name | Difference (degrees) | |
|---|---|---|---|
| Most negative difference | P4 | Phosphorus tetramer | -0.0 |
| Most positive difference | P4 | Phosphorus tetramer | -0.0 |