Table 2. Calculated Lattice Constants (in Å) and Relative Differences (in %) with Zero-Point Energy-Corrected Experimental Results117.
| Cu |
Ag |
Au |
Pt |
|||||
|---|---|---|---|---|---|---|---|---|
| Å | % | Å | % | Å | % | Å | % | |
| exp.117 | 3.596 | 4.062 | 4.062 | 3.913 | ||||
| MS-PBEl24 | 3.580 | –0.4 | 4.090 | 0.7 | 4.084 | 0.5 | 3.906 | –0.2 |
| MS-PBEl-rVV10 | 3.514 | –2.2 | 4.003 | –1.4 | 4.034 | –0.7 | 3.879 | –0.9 |
| MS-B86bl24 | 3.583 | –0.4 | 4.092 | 0.7 | 4.087 | 0.6 | 3.908 | –0.1 |
| MS-B86bl-rVV10 | 3.518 | –2.2 | 4.004 | –1.4 | 4.036 | –0.6 | 3.881 | –0.8 |
| MS-RPBEl24 | 3.590 | –0.2 | 4.099 | 0.9 | 4.092 | 0.7 | 3.912 | 0 |
| MS-RPBEl-rVV10 | 3.524 | –2.0 | 4.008 | –1.3 | 4.040 | –0.5 | 3.884 | –0.7 |
| B86SRP68-DF214 | 3.639 | 1.2 | 4.150 | 2.2 | 4.166 | 2.6 | 3.979 | 1.7 |
| PBEα57-DF213 | 3.65614 | 1.7 | 4.17614 | 2.8 | 4.19814 | 3.3 | 4.01613 | 2.6 |
| PBEsol27 | 3.570117 | –0.7 | 4.058117 | –0.1 | 4.081117 | 0.5 | 3.932117 | 0.5 |