Extended Data Table 5 Computed gas-phase fluoride ion affinities (in kJ mol−1) for various silylium ions at the LH20t-D4/def2-TZVPD//BP86-D4/def2-TZVP level of theory calculated directly (FIAdirect) and with the anchor-point approach using OCF2 (FIAanchored)
FIAdirect | FIAanchored | |
|---|---|---|
Me2HSi+ | 976 | 972 |
Me2FSi+ | 1004 | 999 |
Me2ClSi+ | 981 | 977 |
Me2BrSi+ | 972 | 968 |
Me2ISi+ | 956 | 952 |
Et2HSi+ | 958 | 954 |
Et2FSi+ | 983 | 979 |
Et2ClSi+ | 965 | 961 |
Et2BrSi+ | 958 | 954 |
Et2ISi+ | 940 | 936 |
iPr2HSi+ | 933 | 929 |
iPr2FSi+ | 964 | 960 |
iPr2ClSi+ | 946 | 941 |
iPr2BrSi+ | 939 | 934 |
iPr2ISi+ | 924 | 920 |
tBu2HSi+ | 923 | 918 |
tBu2FSi+ | 951 | 947 |
tBu2ClSi+ | 934 | 930 |
tBu2BrSi+ | 927 | 923 |
tBu2ISi+ | 914 | 910 |
tBu3Si+ | 889 | 885 |
tBu2HSi+ | 923 | 918 |
tBuH2Si+ | 972 | 968 |
H3Si+ | 1079 | 1075 |
Me3Si+ | 938 | 933 |
Et3Si+ | 916 | 912 |
iPr3Si+ | 895 | 890 |
tBu3Si+ | 889 | 885 |
