Table 1.

Comparison of the average maximum (in nanometers) of the frequency of nπ* and ππ* absorption bands of NMA in aqueous solution at different temperatures between simulation (TDDFT, NN) and experiment

Temperature	200 K	300 K	400 K
nπ*
TDDFT	212.74	211.94	213.83
NN	212.94	211.95	213.95
Expt	—	212.00†	—
ππ*
TDDFT	168.96	170.87	170.93
NN	169.19	171.28	170.90
Expt	—	186.00†	—

^†The maxima of nπ* and ππ* absorption bands of NMA in aqueous solution measured by Nielsen and Schellman (20).