Table 1
Benchmark on interactions and reactivity relevant for this work.
| Interactions | •CH3–CO | •CH3–(H2O)3 | ||
|---|---|---|---|---|
| Case 1 | Case 2 | Case 1 | Case2 | |
| Method | Eb | Eb | Eb | Eb |
| B3LYP-D4 | −6.0 | −3.8 | −9.0 | −5.7 |
| BHLYP-D4 | −10.9 | −9.2 | −7.9 | −5.3 |
| M062X-D3 | −11.6 | −7.4 | −11.5 | −14.0 |
| MPWB1K-D3BJ | −10.1 | −8.1 | −7.7 | −6.5 |
| M08HX-D3 | −9.1 | −6.4 | −8.6 | −10.0 |
| M05X-D3 | −11.0 | −7.5 | −11.7 | −11.5 |
| PW6B95-D4 | −8.2 | −6.0 | −9.0 | −8.1 |
| RSCAN-D3BJ | −6.4 | −3.2 | −9.5 | −8.6 |
| wB97M-D3BJ | −6.4 | −4.1 | −8.6 | −7.9 |
| wB97M-V | −6.1 | −4.1 | −8.1 | −6.9 |
| wB97X-D4 | −5.9 | −3.7 | −8.3 | −6.8 |
| CCSDt-F12/AVZ | −3.1 | −1.8 | −8.0 | −5.9 |
| Formation of: | CH3CN on a (H2O)3 | CH3NC on a (H2O)3 | •CN + H2O →HO•CNH | |
| Method | ΔEa | ΔEa | ΔEa | |
| B3LYP-D4 | 3.1 | 3.7 | 35.3 | |
| BHLYP-D4 | 3.5 | 17.6 | 41.5 | |
| M062X-D3 | 1.9 | 13.1 | 26.5 | |
| MPWB1K-D3BJ | 3.6 | 12.9 | 33.8 | |
| M08HX-D3 | 3.2 | 12.4 | 39.1 | |
| M05X-D3 | 3.7 | 77.2 | 23.8 | |
| PW6B95-D4 | 3.3 | 45.7 | 37.1 | |
| RSCAN-D3BJ | 3.4 | 3.8 | 19.8 | |
| wB97M-D3BJ | 3.4 | 10.0 | 38.3 | |
| wB97M-V | 3.4 | 10.4 | 34.7 | |
| wB97X-D4 | 3.4 | 14.0 | 35.5 | |
| CCSDt-F12/AVZ | – | – | 43.8 | |
| CASPT2/AVZ* | 3.5 | 4.1 | – | |
| CASPT2/AVZ † | 3.4 | 2.8 | – | |
| NEVPT2/AVZ † | 3.6 | 2.7 | – | |
Notes. The terms wHt and AVZ stand for water-assisted H transfer and AUG-CC-PVTZ, respectively. Energy units are in kJ mol−1 . The def2-PVTZD basis set was used for all DFT-D calculations. More data can be found in Sect. A. (*)OPENMOLCAS CASPT2(15e,24o)/AVTZ (see appendix). (†)MOLPRO CASPT2/NEVTP2(12e,10o)/AVTZ (see appendix).
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