Scheme 6.
Pathway A recalculated for MgH2 instead of CaH2 as catalyst (ωB97XD/6‐311+G**(PCM=benzene)//ωB97XD/6‐31+G**, ΔG values at 298 K and 1 bar given in kcal mol−1) clearly showing a much higher activation energy: A3′→A4*′ +37.8 kcal mol−1.
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