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).

本数据集为使用Gaussian 16（文件：ONIOM_Model_FIN.out）与Orca 5.0.3完成计算的原始数据，涉及文件包括：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。针对所采用的小型模型的密度泛函理论（DFT）几何优化任务，因运行时长限制，计算在第37步后被迫重启，相关分段数据分别存储于DFT_Model_Step1-37_FIN.out与DFT_Model_Step38-52_FIN.out文件中。