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. 2024 May 10;20(10):4265–4277. doi: 10.1021/acs.jctc.4c00106

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)