Results of quantum chemistry calculations† on neutral and singly protonated forms of the Rtms5Y67F chromophore.
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†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.
创建时间：
2012-10-10
