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. 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 6.

Theoretical spectroscopic constants for the MgCCCN and CaCCCN isomers.

Parameter MgCCCN CaCCCN
Theoretical Theoretical
B /MHz   1391.3a     982.4a
D / kHz        0.0622b         0.0922b
eQq(N) / MHz       -4.1106c        -0.2992c
a

Composite method including vibration-rotation interaction at MP2/aug-cc-pVTZ level

b

MP2/aug-cc-pVTZ level

c

CCSD/aug-cc-pVTZ level