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. 2022 Apr 20;61(17):6459–6468. doi: 10.1021/acs.inorgchem.2c00067

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
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).

b

Pseudocyclic structures.

c

See text.