Output_Carbenes_2025.rar
收藏Figshare2025-07-24 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Output_Carbenes_JACS_2025_rar/28854836/3
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资源简介：
Source data for calculations performed with Gaussian 16 (file: ONIOM_Model_FIN.out) and Orca 5.0.3 (files: DFT_Model_Step1-37_FIN.out, DFT_Model_Step38-52_FIN.out, CASSCF_Model_statespec-T1_FIN.out, CASSCF_Model_statespec-T0_FIN.out, CASSCF_Model_stateavg_FIN.out, BrokenSymmetry_DNC). For the DFT based geometry optimization of the smaller model used, the calculations had to be restarted after step 37 due to run time restrictions (see files: DFT_Model_Step1-37_FIN.out and DFT_Model_Step38-52_FIN.out).
提供机构：
Khavryuchenko, Oleksiy; Schaub, Tobias
创建时间：
2025-07-24
