Table 4.
Relative energies (kcal/mol) of the different MgC3N and CaC3N species obtained at the MP2 and CCSD(T) levels with the aug-cc-pVTZ basis set. Zero-point vibrational energy (ZPVE) corrections are taken into account at the MP2/aug-cc-pVTZ level. Equilibrium rotational constants (MHz) and dipole moments (Debye) are estimated at the MP2/aug-cc-pVTZ level.
| ΔE(MP2) | ΔE(CCSD(T)) | A | B | C | μ | |
|---|---|---|---|---|---|---|
| MgCCCN | 0.0 | 0.0 | 1366.0 | 6.26 | ||
| MgCCNC | 36.98 | 31.41 | 1469.1 | 5.20 | ||
| MgCNCC | 63.48 | 63.61 | 1479.2 | 10.36 | ||
| MgNCCC | 30.01 | 27.01 | 1536.1 | 10.17 | ||
| CCMgCN | 54.41 | 37.49 | 1391.7 | 2.53 | ||
| CCMgNC | 55.46 | 36.05 | 1505.4 | 2.68 | ||
| CNMg(C2) | 42.65 | 24.95 | 52185.3 | 1905.9 | 1838.7 | 3.25 |
| NCMg(C2) | 41.39 | 26.14 | 52200.6 | 1739.1 | 1683.0 | 3.08 |
| CaCCCN | 0.0 | 0.0 | 967.9 | 7.78 | ||
| CaCCNC | 37.09 | 32.17 | 1023.2 | 6.73 | ||
| CaCNCC | 60.11 | 59.94 | 1038.7 | 12.29 | ||
| CaNCCC | 25.25 | 22.65 | 1102.8 | 11.65 | ||
| CCCaCNa | 57.47 | 40.02 | 1096.4 | 2.43 | ||
| CCCaNCa | 55.12 | 35.60 | 1188.4 | 2.15 | ||
| CNCa(C2) | 40.85 | 21.99 | 52405.3 | 1461.4 | 1421.7 | 3.14 |
| NCCa(C2) | 43.09 | 26.38 | 52401.4 | 1330.8 | 1297.9 | 3.38 |
a
Structures with two degenerate Π vibrational frequencies.