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NIR spectra of CH3CH2OD calculated with GVPT2 method at different levels of electronic theory; (a) B3LYP-GD3BJ/6-31G(d,p); (b) B3LYP-GD3BJ/6-31G(d,p)//CPCM; (c) B2PLYP-GD3BJ/6-31G(d,p)//CPCM; (d) MP2/6-31G(d,p)//CPCM; (e) B3LYP-GD3BJ/SNST//CPCM; (f) B2PLYP-GD3BJ/def2-TZVP//CPCM; (g) MP2/aug-cc-pVTZ//CPCM; (exp.) Experimental spectrum of CH3CH2OD in CCl4 (0.1 M).
