Fig. 6
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Simulated spectra at 15K of 1-, 9-, and 10-HNCHCHO employing the rotational constants presented in Tables 4 and 6. Theoretical spectra are produced using the highest level of calculation for each isomer, namely CCSD(T)-F12-TcCR QFF for 10- and 1-NH2CHCO and the scaled CCSD(T)-F12-TcCR QFF for 9-HNCHCHO (for which more details are provided in Table B.1).
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