Table 3.
Atom | Expt. | 2-Body PBE0 | Error | GIPAW PBE | Error |
---|---|---|---|---|---|
CMe | 28.63 | 28.52 | 0.11 | 24.05 | 4.58 |
C1 | 83.21 | 83.27 | −0.06 | 85.00 | −1.79 |
C2 | 169.94 | 171.43 | −1.49 | 170.06 | −0.12 |
C3 | 129.22 | 126.69 | 2.53 | 126.95 | 2.27 |
C4 | 127.70 | 125.26 | 2.44 | 124.95 | 2.75 |
C5 | 124.20 | 123.28 | 0.92 | 122.79 | 1.41 |
C6 | 128.84 | 127.89 | 0.95 | 127.57 | 1.27 |
C7 | 123.42 | 122.38 | 1.04 | 122.10 | 1.32 |
C8 | 130.94 | 129.73 | 1.21 | 129.39 | 1.55 |
C9 | 127.70 | 125.25 | 2.45 | 125.57 | 2.13 |
C10 | 130.62 | 129.16 | 1.46 | 129.01 | 1.61 |
RMSE: | 1.57 | 2.17 |