From: Modelling carbon capture on metal-organic frameworks with quantum computing
Fig. S1d fragmentation | \(\langle N_{\mathrm{CO}}\rangle \) | \(\langle N_{\mathrm{AlO}}\rangle \) | \(\langle N_{\mathrm{fum}'}\rangle \) | \(\sum_{x}\) |
---|---|---|---|---|
\(r = 2~\mathring{\mathrm{A}}\) | 13.6972 | 20.1216 | 188.1694 | 221.9881 |
\(r = 10~\mathring{\mathrm{A}}\) | 13.8514 | 20.0954 | 188.0411 | 221.9878 |
〈δN〉 | −0.1542 | 0.0262 | 0.1283 | 0.0003 |
Fig. 2b fragmentation | \(\langle N_{\mathrm{CO}_{2}}\rangle \) | \(\langle N_{\mathrm{Al}}\rangle \) | \(\langle N_{\mathrm{fum}'}\rangle \) | \(\sum_{x}\) |
---|---|---|---|---|
\(r = 2~\mathring{\mathrm{A}}\) | 21.8278 | 12.0487 | 188.1180 | 221.9944 |
\(r = 10~\mathring{\mathrm{A}}\) | 22.0000 | 12.0215 | 187.9876 | 222.0091 |
〈δN〉 | −0.172186 | 0.027151 | 0.13035 | −0.0147 |