WKB Tunneling Calculator

Language

Upload Gaussian outputs (reactant, product, TS, IRC forward & reverse). Then compute WKB tunneling and an Arrhenius plot (tunneling only).

1) Inputs

Reactant (Gaussian .out/.log) Gaussian input ORCA input

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Product (Gaussian .out/.log) Gaussian input ORCA input

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TS (Gaussian .out/.log) Gaussian input ORCA input

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IRC reverse (e.g. *_IRC_B_trj.xyz / *rev.out) Gaussian input ORCA input

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IRC forward (e.g. *_IRC_F_trj.xyz / *fwd.out) Gaussian input ORCA input

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Tunneling frequency ξ (cm⁻¹)

Temperature for averaging (K)

Frequency scaling (projected IRC frequencies)

Barrier shift (kcal mol⁻¹)

Mode

Point	E_elec / Eh	ZPVE / Eh	E_tot / Eh	ΔE / kcal mol⁻¹

Show:

TST WKB tunneling TST + WKB TST + Eckart

Temperature: — K