Table 3. Calculated (DLPNO-CCSDT/def2TZVPPecp) Accurate (RC4) and Additively Estimated (ad) RSEs (kcal/mol) for a Testbed of 3MRsa.
| RSERC4 | RSEAad | RSEBad | |
|---|---|---|---|
| Si2P | 27.70 | 26.72 (−0.98) | 27.16 (−0.54) |
| Si2S | 24.68 | 31.42 (6.74) | 24.90 (0.22) |
| Ge2N | 41.76 | 34.23 (−7.53) | 46.10 (4.34) |
| CSiN | 39.69 | 29.07 (−10.63) | 41.22 (1.53) |
| CSiP | 26.79 | 22.82 (−3.97) | 26.80 (0.01) |
| CSiO | 38.70 | 30.07 (−8.63) | 33.60 (−5.10) |
| CSiS | 24.40 | 27.52 (3.11) | 24.91 (0.51) |
| CGeO | 37.81 | 30.70 (−7.11) | 34.69 (−3.12) |
| AlCGe | 43.45b | 41.03 (−2.42) | 45.25 (1.80) |
| GaCGe | 45.90 | 42.53 (−3.38) | 46.41 (0.50) |
| AlSiGe | 39.71 | 44.93 (5.22) | 39.16 (−0.56) |
| GaSiGe | 42.17 | 46.43 (4.26) | 41.74 (−0.43) |
| SiGeO | 42.58 | 34.60 (−7.98) | 38.02 (−4.56) |
a
Signed absolute errors are in parenthesis.
b
Calculated only with the contribution of the C–Al and C–Ge bond-cleavage homodesmotic reactions due to convergence problems in the third ring-opening reaction.