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Fig. 1
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Optimized structures of the cis, trans, and TS of HC(O)SH and HCOOH. Relative energies with respect the cis isomer calculated with the CCSD(T)-F12 method on the B2PLYP-D3(BJ) geometries are given, including anharmonic zero-point energies computed with the B2PLYP-D3(BJ) method.
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