Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch

Table 1

Optimized geometrical parameters of cis-BMH and trans-BMH, calculated with our SERID method and B3LYP/6-311G(d,p) implemented in Gaussian 03 software package. The lengths are in Å and the dihedral angles and bond angles are in degrees.

	SERID	B3LYP/6-311G(d,p)
cis
C1C2C3C6	180.0	180.0
C3C2C1C5	0.0	0.0
C1C2H12C3	180.0	180.0
C1C2C3	127.0	129.9
C2C1C5	122.9	123.5
C2C3N21	127.6	129.4
C2–C3	1.37	1.35
C1–C2	1.45	1.45
C3–N21	1.42	1.40
trans
C1C2C3C6	0.1	0.0
C3C2C1C5	0.1	0.0
C1C2H12C3	180.0	180.0
C1C2C3	130.8	134.3
C2C1C5	124.6	125.4
C2C3N21	119.0	120.3
C2–C3	1.37	1.36
C1–C2	1.45	1.45
C3–N21	1.43	1.41