Replication Data for: Perhemiacetal Formation and Cl/NO₃-initiated chemistry of Hydroperoxymethylthioformate (HPMTF) in atmospheric DMS oxidation

This data set provides the quantum chemical data characterizing reactions in the NO₃- and Cl-initiated oxidation of dimethylsulfide (DMS), as well as reactions of hydroperoxymethylthioformate (HPMTF), thio-perhemiacetal (TPHAC), and the OH-initiated oxidation of TPHAC. Geometries and vibrational wavenumbers are obtained at the M06-2X-D3/aug-cc-pV(T+d)Z level of theory, with energies refined at the CCSD(T)/aug-cc-pV(Q+d)Z level of theory.

本数据集提供了用于表征硝酸根（NO₃-）与氯（Cl）引发的二甲基硫（dimethylsulfide, DMS）氧化反应，以及过氧羟甲基硫代甲酸酯（hydroperoxymethylthioformate, HPMTF）、硫代半缩醛（thio-perhemiacetal, TPHAC）的相关反应，还有TPHAC的羟基（OH）引发氧化反应的量子化学数据。所有物种的分子几何构型与振动波数均在M06-2X-D3/aug-cc-pV(T+d)Z理论水平下计算得到，其能量则在CCSD(T)/aug-cc-pV(Q+d)Z理论水平下完成精修。