Table 1
Interaction energies (IE) obtained at the different symmetry-adapted perturbation (SAPT) flavors.
| System | IECCS(T) | Method | IESAPT | Fdisp |
|---|---|---|---|---|
| SAPT0 | 1152 | 0.21 | ||
| CO – W2 – a | 1647 | SAPT0-D3MBJ | 1656 | 0.30 |
| SAPT2+ | 1651 | 0.27 | ||
| SAPT0 | 1317 | 0.22 | ||
| CO – W2 – b | 1097 | SAPT0-D3MBJ | 1692 | 0.32 |
| SAPT2+ | 840 | 0.39 | ||
| SAPT0 | 656 | 0.30 | ||
| CO – W3 – a | 960 | SAPT0-D3MBJ | 978 | 0.41 |
| SAPT2+ | 985 | 0.38 | ||
| SAPT0 | 829 | 0.34 | ||
| CO – W3 – b | 880 | SAPT0-D3MBJ | 1238 | 0.47 |
| SAPT2+ | 726 | 0.53 | ||
| SAPT0 | 1431 | 0.20 | ||
| CO – W3 – c | 1907 | SAPT0-D3MBJ | 1981 | 0.28 |
| SAPT2+ | 1852 | 0.26 | ||
Notes. The last column shows the dispersion factor, Fdisp, defined in Eq. (6). The basis sets used are jun-cc-pVDZ for SAPT0 and SAPT0-D3BJ and aug-cc-pVDZ for SAPT2+. The IE at the CCSD(T)/CBS level of theory is shown as reference.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.