. 2024 Mar 13;15(11):3159–3169. doi: 10.1021/acs.jpclett.4c00186

Table 2. Mean Absolute Deviation (MAD) and Maximum (MAX) Deviation of VCI Fundamental Frequencies (in cm^–1) with Respect to Experimental Gas Phase Results for the Fundamental Transitions of CH₂F₂ Depending on the Accuracy of the PES^a.

		Level	MAD	MAX	CPU
1)	1D - 4D:	MP2/VTZ	23.9	53.1	1.98
2)	1D - 4D:	CCSD(T)-F12a/VTZ-F12	1.6	4.0	79.32
3)	1D:	CCSD(T)-F12a/VTZ-F12
	2D:	DCSD-F12a/VTZ-F12
	3D:	DCSD-F12a/VDZ-F12
	4D:	MP2/VTZ	1.5	3.8	6.27

CPU times (in h) needed for the determination of the PES are given in the last column.

Table 2. Mean Absolute Deviation (MAD) and Maximum (MAX) Deviation of VCI Fundamental Frequencies (in cm–1) with Respect to Experimental Gas Phase Results for the Fundamental Transitions of CH2F2 Depending on the Accuracy of the PESa.