. Author manuscript; available in PMC: 2019 Sep 11.

Published in final edited form as: J Chem Phys. 2019 Aug 7;151(5):054312. doi: 10.1063/1.5110670

Table 1.

Relative energies (kcal/mol) of the different LiC₃N and NaC₃N 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))	B	μ
LiCCCN	0.0	0.0	2556.7	11.57
LiCCNC	32.18	28.30	2731.2	9.49
LiCNCC	58.04	57.34	2784.7	16.28
LiNCCC	20.07	18.14	2772.6	13.86

NaCCCN	0.0	0.0	1330.9	13.60
NaCCNC	32.60	28.95	1399.8	11.52
NaCNCC	55.65	54.51	1444.2	18.61
NaNCCC	19.11	17.53	1489.1	16.34