The QMspin data set: Several thousand carbene singlet and triplet state structures and vertical spin gaps computed at MRCISD+Q-F12/cc-pVDZ-F12 level of theory
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https://archive.materialscloud.org/doi/10.24435/materialscloud:53-rw
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资源简介：
High-quality data sets of free carbenes have remained unavailable in the scientific literature so far. We provide approximately 5k and 8k verified carbene structures in their respective singlet or triplet state. Vertical spin gaps have been computed at higher order multireference level of theory (MRCISD+Q-F12/cc-pVDZ-F12). The carbenes presented are all derived through double hydrogen abstraction from saturated carbon centers of a subset obtained by randomly sampling the chemical space of approximately 300k carbene candidates possible within closed shell organic molecules in the QM9 data set.
提供机构：
Materials Cloud
创建时间：
2025-06-24
