PS-CAT_monodentates
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/14967358
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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
创建时间：
2025-03-04
