. 2021 Sep 17;12(38):9239–9247. doi: 10.1021/acs.jpclett.1c02209

Table 1. Peak Positions and Displacements between Ground- and Excited-State PESs Extracted by Fitting the ISRS Raman Excitation Profiles Reported with the Corresponding 90% Confidence Intervals^a.

ν̃_g′g (cm^–1)	(DFT)	(experimental)	Q (au)
345 (2)	0.27	0.18 (0.03)	0.063
470 (2)	0.24	0.21 (0.04)	0.059
493 (2)	0.13	0.15 (0.03)	0.040
526 (2)	0.18	0.26 (0.03)	0.071
592 (2)	0.60	0.63 (0.04)	0.13
675 (2)	0.19	0.19 (0.03)	0.044
752 (2)	0.11	0.17 (0.03)	0.039
833 (2)	0.17	0.17 (0.03)	0.041

The results are compared with the displacements obtained by TD-DFT calculations performed with CAM-B3LYP functional and the 6-311++G(2d,2p) basis set. In the last column the extracted detected displacements are reported in atomic units.

Table 1. Peak Positions and Displacements between Ground- and Excited-State PESs Extracted by Fitting the ISRS Raman Excitation Profiles Reported with the Corresponding 90% Confidence Intervalsa.

Table 1. Peak Positions and Displacements between Ground- and Excited-State PESs Extracted by Fitting the ISRS Raman Excitation Profiles Reported with the Corresponding 90% Confidence Intervals^a.