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. 2017 Jun 26;114(28):E5513–E5521. doi: 10.1073/pnas.1614857114

Table 1.

Calculated C=C stretching frequencies (per centimeter), obtained at the DFT ωB97XD/6-31G(d) or ONIOM[ωB97XD/6-31G(d):AMBER] level of theory

Carotenoid	ν₁^*	ν₁a^†	Δν^‡
Dyad-1 in THF	1,524 (1,524)^§	1,510 (1,508)^§	14 (16)^§
Dyad-2 in THF	1,524 (1,524)^§	1,498 (1,498)^§	26 (26)^§
Carotenoid in THF^¶	1,529	1,503	25
Lutein in LHCII monomer	1,525 (1,526)^§	1,502 (1,508)^§	22 (18)^§
Rhodopin glucoside in LH2	1,531 (1,517)^§	1,502 (1,493)^§	29 (24)^§
Lutein in gas	1,527	1,496	31
Rhodopin glucoside in gas	1,528	1,498	30

^*

Scaled by 0.9018.

^{^†}

Scaled by 0.9292.

^{^‡}

Δν = ν₁ − ν₁a.

^{^§}

Experimental frequencies in parentheses.

^{^¶}

Model carotenoid depicted in Fig. 1.