Table 2. RC4-Derived Calculated (DLPNO-CCSD(T)/def2TZVPPecp) RSE Values (kcal/mol) for Compounds 1El and 2Pn.
1El |
2Pn | |||
---|---|---|---|---|
group 13 | group 14 | group 15 | group 16 | group 15 |
B 31.15 (68.836c) | C 53.97 (53.2,35a 55.0,35b 55.5,35c 54.1,35d 55.7,35e 54.1,35f 54.1,35g 56.037) | N 71.02 (77.337) | Ob 76.10 [71.31]a (74.9,35f 82.437) | N 41.19 (43.9,37 41.938) |
Al 42.09 | Si 41.94 (45.5,35b 34.5,35cc 49.039) | P 38.03 (39.037) | S 51.51 | Pb 32.57 [31.38]a (34.337) |
Ga 45.46 | Ge 46.62 (44.412) | As 35.89 | Se 45.25 | Asb 32.73 [32.95]a |
Inb 46.22 [46.29]a | Sn 45.01 | Sb 30.95 | Te 38.15 | Sbb 30.91 [29.71]a |
Bi 26.92 | Po 33.17 | Bib 28.12 [28.11]a |
Values calculated at the CASSCF(n,6)/MRACPF/def2-SVPD level are presented in square brackets (see the Supporting Information for the specific number of active orbitals used, n).
Pseudocyclic structures.
See text.