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 |
---|---|---|---|---|
P4 | Phosphorus tetramer | 60.0 | 60.0 | -0.0 |
B3PW91/3-21G for aPPP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 |