. 2018 Sep 18;9(41):7902–7911. doi: 10.1039/c8sc03252a

Table 2. Average (x[combining macron]) O6–H′41 distances (Å) and H′41–N′4–C′4–N′3 dihedral angles (°) of the 11 (G–C)_QM trajectories with the associated standard deviation (σ) values. Details on the trajectories can be found in the ESI (Fig. S6–S16).

Types of data	Average run time (fs)	# of structures	x[combining macron]	σ
O6–H′41 distances
S₀ dynamics	273 ^a	2241 ^a	1.85	0.16
S₁ before any H atom transfer	133	1478	1.88	0.16
S₁ before reaching an intersection point	273	2241	2.05	0.49

H′41–N′4–C′4–N′3 dihedral angles
S₀ dynamics	273 ^a	2241 ^a	–1.27	10.26
S₁ before any H atom transfer	133	1478	–2.05	12.42
S₁ before reaching an intersection point	273	2241	1.83	27.03

^aAll initial conditions were run on the S₀ surface for the same time lapse needed by each trajectory to reach the first intersection point on the S₁ surface (see text and Table 1).

Table 2. Average (x[combining macron]) O6–H′41 distances (Å) and H′41–N′4–C′4–N′3 dihedral angles (°) of the 11 (G–C)QM trajectories with the associated standard deviation (σ) values. Details on the trajectories can be found in the ESI (Fig. S6–S16).

Table 2. Average (x[combining macron]) O6–H′41 distances (Å) and H′41–N′4–C′4–N′3 dihedral angles (°) of the 11 (G–C)_QM trajectories with the associated standard deviation (σ) values. Details on the trajectories can be found in the ESI (Fig. S6–S16).