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. 2021 Oct 22;155(16):164102. doi: 10.1063/5.0069177

TABLE II.

Number of basis functions in the basis sets used in this work for selected elements (Si, C, O, and Mg).

Si C O Mg
SZV-GTH 4 4 4 5
DZVP-GTH 13 13 13 14
TZVP-GTH 17 17 17 18
TZV2P-GTH 22 22 22 23
QZV2P-GTH 26 26 26 27
QZV3P-GTH 31 31 31 32
unc-def2-SVP-GTH 40 41 40 53
unc-def2-TZVP-GTH 62 58 57 68
unc-def2-QZVP-GTH 90 83 81 86