PS-CAT_monodentates
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资源简介：
PSCAT_ES_LMCT_neutral_triplet: optimized excited state geometry with charge=0, spin=triplet, LMCT character PSCAT_ES_pipi_neutral_triplet: optimized excited state geometry with charge=0, spin=triplet, pipi* character PSCAT_GS_minus1_doublet: optimized ground state geometry with charge=-1, spin=doublet PSCAT_GS_minus2_singlet: optimized ground state geometry with charge=-2, spin=singlet PSCAT_GS_minus2_singlet_mCO: optimized ground state geometry with charge=-2, spin=singlet, bridging CO PSCAT_GS_minus2_triplet: optimized ground state geometry with charge=-2, spin=triplet PSCAT_GS_neutral_singlet: optimized ground state geometry with charge=0, spin=singlet
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Zenodo创建时间：
2025-03-04
