Table 2. Means and Standard Deviations of the Absorption Spectra with Confidence Intervals at a Level of 95%.
mean |
standard
deviation |
|||
---|---|---|---|---|
classical | quantized | classical | quantized | |
QCMD | ||||
n = 45 | 0.674 ± 0.008 | 0.684 ± 0.009 | 0.189 (−0.006, +0.006) | 0.206 (−0.006, +0.007) |
n = 200 | 2.098 ± 0.010 | 2.084 ± 0.012 | 0.234 (−0.007, +0.008) | 0.284 (−0.009, +0.009) |
bulk | 1.938 ± 0.015 | 1.930 ± 0.016 | 0.332 (−0.010, +0.011) | 0.361 (−0.011, +0.012) |
TD-DFT | ||||
n = 200 | 1.57 ± 0.08 | 1.43 ± 0.10 | 0.25 (−0.05, +0.07) | 0.32 (−0.06, +0.09) |