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. Author manuscript; available in PMC: 2020 Jul 11.
Published in final edited form as: J Phys Chem B. 2019 Jul 1;123(27):5791–5804. doi: 10.1021/acs.jpcb.9b04633

Table 1:

Parameters of the carbonyl stretch frequency maps. ω0 are in cm−1. The coefficients for the electric fields, ciα, are in cm−1/a.u..

Map ω0 cCx cCy cCz cOx cOy cOz cNx cNy cNz
GT2U2 1716 1275 5658 339 −180 −385 −13 −853 −1026 −263
CT4U4 1691 426 5444 −31 −62 −451 21 −1257 315 −60