Table 2: Optimized geometry of the S1 excited-state benzoic acid dimer by the CIS/6-311++G(d,p) method.

Bond lengths (Å)Angles (deg)

O1O22.739O1–H1O2176.7
O2O12.800O1–H1O2175.3
O1–H10.963C1–O1–H1110.8
O1–H10.958C1–O1–H1110.5
O2H11.776C1–O2H1129.8
O2H11.844C1–O2H1131.1
C1–O11.304O1–C1–O2123.2
C1–O11.315O1–C1–O2122.6
C1=O21.200O1–C1–C2114.2
C1=O21.213O1–C1–C2114.6
C1–C21.489O2–C1–C2122.6
C1–C21.447O2–C1–C2122.8
C2–C31.389C1–C2–C3121.4
C2–C31.402C1–C2–C3123.5
C3–C41.384C2–C3–C4119.9
C3–C41.414C2–C3–C4120.4
C4–C51.386C3–C4–C5120.0
C4–C51.417C3–C4–C5121.9
C5–C61.387C4–C5–C6120.3
C5–C61.397C4–C5–C6118.1
C6–C71.383C5–C6–C7119.9
C6–C71.412C5–C6–C7120.7
C7–C21.390C6–C7–C2120.0
C7–C21.436C6–C7–C2121.3
C3–H31.073C7–C2–C3120.0
C3–H31.072C7–C2–C3117.7
C4–H41.075C7–C2–C1118.6
C4–H41.074C7–C2–C1118.8
C5–H51.076C2–C3–H3119.7
C5–H51.072C2–C3–H3120.1
C6–H61.075C3–C4–H4119.9
C6–H61.074C3–C4–H4118.7
C7–H71.073C4–C5–H5119.9
C7–H71.073C4–C5–H5120.6
C5–C6–H6120.2
C5–C6–H6120.6
C6–C7–H7120.9
C6–C7–H7120.3