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Figure S.1. B-O distance (R) [Å] dependences of γ [a.u.] and diradical character y [-] of compound A.

Figure S.2. B-O distance (R) [Å] dependences of γ [a.u.] of the complex (composed of compound A and a water molecule) in gas and in water (FF-PCM) using the pots-HF methods, i.e., the UMP2, UMP4SDQ, PUMP2, UCCSD and UCCSD(T) methods.

Figure S.3. B-O distance (R) [Å] dependences of γ [a.u.] of the complex (composed of compound A and a water molecule) in gas and in water (FF-PCM) using the density functional theory methods, i.e., the UB3LYP, UM06, UPW91 and UCCSD(T) methods.

Figure S.4. Ratio between γ [a.u.] of the complex (composed of compound A and a water molecule) in gas and that in water (FF-PCM) calculated using the UB3LYP, UM06, UPW91 and UCCSD(T) methods.

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