Content deleted Content added
Add example calculations from the Parr-Yang DFT book to objectively asses the ac curacies of LDA. |
→Illustrative calculations: added calculated bond-lengths for diatomic molecules from Parr-Yang DFT book |
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Line 110:
|- align="center"
| Ne || 22.6 || 22.5 || 19.8 || 21.6
|}
{| class="wikitable"
|+ Calculated bond-length (Angstrom)<ref name="parryang"/>
|-
!
! Exp.
! LSD
! Error
|- align="center"
| H<sub>2</sub> || 0.74 || 0.77 || 0.03
|- align="center"
| Li<sub>2</sub> || 2.67 || 2.71 || 0.04
|- align="center"
| B<sub>2</sub> || 1.59 || 1.60 || 0.02
|- align="center"
| C<sub>2</sub> || 1.24 || 1.24 || 0.00
|- align="center"
| N<sub>2</sub> || 1.10 || 1.10 || 0.00
|- align="center"
| O<sub>2</sub> || 1.21 || 1.20 || 0.01
|- align="center"
| F<sub>2</sub> || 1.42 || 1.38 || 0.04
|- align="center"
| Na<sub>2</sub> || 3.08 || 3.00 || 0.08
|- align="center"
| Al<sub>2</sub> || 2.47 || 2.46 || 0.01
|- align="center"
| Si<sub>2</sub> || 2.24 || 2.27 || 0.03
|- align="center"
| P<sub>2</sub> || 1.89 || 1.89 || 0.01
|- align="center"
| S<sub>2</sub> || 1.89 || 1.89 || 0.00
|- align="center"
| Cl<sub>2</sub> || 1.99 || 1.98 || 0.01
|- align="center"
| Average || || || 0.02
|}
| |||