Table 3.

Rate constants (M⁻¹ s⁻¹) and branching ratios (Γ) computed at the M062x level of theory at 298.15 K.

	H4A+		H3A		H2A−
	k	Γ(%)	k	Γ(%)	k	Γ(%)
HAT-O4′	1.62 × 101	11.02	3.11 × 101	~0.00	6.85 × 101	~0.00
HAT-O6	1.01 × 102	68.67	~	~	~	~
HAT-O7	2.12 × 101	14.41	5.03 × 108	65.58	2.79 × 109	29.25
HAT-C1	~	~	1.25 × 105	0.02	~	~
SET	1.04 × 10−13	~0.00	2.64 × 108	34.40	6.75 × 109	70.75
RAF-C7	1.53 × 10−2	0.01
RAF-C8	4.07 × 10−3	~0.00
RAF-C9	9.68 × 10−3	0.01
RAF-C10	7.85 × 101	5.34
RAF-C5	7.22 × 10−1	0.49
RAF-C6	7.15 × 10−3	~0.00
RAF-C1′	2.07 × 10−4	~0.00
RAF-C6′	1.46 × 10−5	~0.00
RAF-C2′	3.43 × 10−6	~0.00
RAF-C5′	5.69 × 10−2	0.04
RAF-C3′	7.37 × 10−3	0.01
RAF-C4′	2.10 × 10−5	~0.00
Overall	1.47 × 102		7.67 × 108		9.54 × 109