Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII

Koichi Miyagawa ^a,*, Mitsuo Shoji ^a, Hiroshi Isobe ^b, Takashi Kawakami ^c,d,*, Takahito Nakajima ^d, Kizashi Yamaguchi ^d,e,f,*

a Graduate School of Natural Science and Technology, Okayama University, Okayama 700-853

b Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan

c Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan

d RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan

e The Institute of Scientific and Industrial Research, Osaka University, Ibaraki 567-0047, Japan

f Center for Quantum Information and Quantum Biology (QIQB), Osaka University, Toyonaka, Osaka 560-0043, Japan