Output_Carbenes_2025.rar

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).

本数据集为采用高斯16（Gaussian 16）与Orca 5.0.3完成的量子化学计算的源数据，对应的计算文件包括：高斯16计算文件ONIOM_Model_FIN.out；Orca 5.0.3计算文件包括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以及BrokenSymmetry_DNC。其中，针对所采用的小型模型的基于密度泛函理论（Density Functional Theory，DFT）的几何优化计算，因运行时长限制，需在第37步后重启计算，相关参考文件为DFT_Model_Step1-37_FIN.out与DFT_Model_Step38-52_FIN.out。