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Least-squares quartic fit to 25 single point calculations at the B3LYP/6-31 + G∗ level along the H-transfer coordinate at the TRS. The vibrational wave functions of the ground state (Dashed Line) and first excited state (Dashed-Dotted Line) of the tunneling hydride were calculated as described in SI Text. This surface is equivalent to the 1D slice of the “hydride coordinate” at the TRS in Fig. 2.
