CH2I2 Spectral Data

Dataset for the full experimental CH2I2 spectrum covering 2932.6 to 3125.4 cm-1, the raw pgopher simulation, extracted spectrum, and line list for each nu_1 simulation and nu_6 simulation, the computational results for 5 different method and basis set combinations, and the computational pgoper simulational and extracted spectrum for the wB97X_def2QZVPP computational results.

本数据集包含覆盖2932.6~3125.4 cm⁻¹波数范围的完整二碘甲烷（CH₂I₂）实验谱图，以及各nu₁模拟与nu₆模拟对应的原始pgopher模拟结果、提取谱图与谱线列表；同时涵盖5种不同方法与基组组合的计算结果，以及基于wB97X-def2QZVPP计算结果得到的pgoper模拟谱图与提取谱图。