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. 2022 Mar 15;8(3):e09087. doi: 10.1016/j.heliyon.2022.e09087

Table 10.

Global electronic density transfer at TSs and their imaginary frequencies.

TSs GEDT (in e) Imaginary frequency (cm−1)
TS-CM1 (B3LYP) 0.724 −544.991
TS-CM1 (B3LYP-GD3) 0.724 −544.990
TS-CM2 (B3LYP) 0.543 −552.406
TS-CM2 (B3LYP-GD3) 0.543 −552.407
TS-CM3 (B3LYP) 0.931 −731.325
TS-CM3 (B3LYP-GD3) 0.931 −731.323
TS-CM4 (B3LYP) 0.856 −744.671
TS-CM4 (B3LYP-GD3) 0.856 −744.672
TS-CM5 (B3LYP) 0.922 −731.418
TS-CM5 (B3LYP-GD3) 0.922 −731.420
TS-CM6 (B3LYP) 0.814 −731.825
TS-CM6 (B3LYP-GD3) 0.814 −731.824