Results of quantum chemistry calculations† on neutral and singly protonated forms of the Rtms5Y67F chromophore.

†Results of SA2-CAS(4,3)*MS-MRPT2//cc-pvdz calculations at MP2//cc-pvdz optimized geometries for models of the trans isomer.††Relative energies of species with different constituency cannot be compared; accordingly, only ground state energies of singly protonated species are reported.† 针对反式异构体模型，在MP2//cc-pvdz优化得到的几何结构上，采用SA2-CAS(4,3)*MS-MRPT2//cc-pvdz方法完成的量子化学计算所得结果。†† 不同组分物种的相对能量不具备可比性，因此仅报道单质子化物种的基态能量。