Table 1. Comparison of Simulated Lattice Constants of (Nondeuterated) Naphthalene with Experimental Data (Measured at 5 Ka)b.
| |a|/Å | |b|/Å | |c|/Å | β/deg | unit-cell volume/Å3 | |
|---|---|---|---|---|---|
| experimenta | 8.080(5) | 5.933(2) | 8.632(2) | 124.65(4) | 340.41 |
| DFT + D3-BJ | 8.078 | 5.903 | 8.622 | 124.24 | 339.91 |
| DFT + MBD | 8.090 | 5.910 | 8.608 | 124.24 | 340.25 |
| DFT + TS | 8.052 | 5.860 | 8.616 | 123.89 | 337.47 |
| DFT + D2 | 7.822 | 5.821 | 8.485 | 125.34 | 315.09 |
| DFTB | 7.573 | 5.733 | 8.457 | 125.04 | 300.61 |
| COMPASS | 8.002 | 5.771 | 8.500 | 124.64 | 322.96 |
| MOF-FF | 7.998 | 5.884 | 8.635 | 123.18 | 340.18 |
| GAFF | 7.850 | 5.979 | 8.610 | 124.05 | 334.88 |
a
The experimental data were taken from ref (75).
b
The digits in brackets in the experimental data imply the measurement uncertainty.