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

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.

Identifier
Source https://archive.materialscloud.org/record/2020.0051/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:391
Provenance
Creator Schwilk, Max; Tahchieva, Diana N.; von Lilienfeld, O. Anatole
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Materials Cloud non-exclusive license to distribute v1.0 https://www.materialscloud.org/licenses/nonexclusive-distrib/1.0
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering