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. 2022 Nov 21;23(22):14452. doi: 10.3390/ijms232214452

Table 4.

RMSD (Å) between optimized geometries obtained by different ONIOM computations and the regular starting conformation (calf thymus B-DNA) for ss-C4.

ME EE
B3LYP-D3/6-31G(d,p) 0.74 0.59
B3LYP-D3/TZVP 0.66 0.61
M06-2X/6-31G(d,p) 0.82 0.59
M06-2X/TZVP 0.70 0.61