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- W4319785825 abstract "Abstract Four ways are introduced for the comparative prediction on solid phase heat of formation Δ H o f (s) of cubane through different level of theories (B3LYP/6‐31G(d,p), B3LYP/6‐311+G(2d,2p), B3PW91/6‐31G(d,p), MP2/6‐31G(d,p), and G2). It is based on the heats of sublimation Δ H sub derived from information obtained from the quantum‐mechanically calculated electrostatic potential of each isolated molecule. The Δ H sub are combined with the aforementioned gas phase heats of formation Δ H o f (g) to produce condensed phase heats of formation Δ H o f (s). Comparisons of the methods are given, along with the recommendations about the methods that could produce better agreement with experiment, wishing to offer some beneficial references." @default.
- W4319785825 created "2023-02-11" @default.
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- W4319785825 date "2023-02-17" @default.
- W4319785825 modified "2023-10-02" @default.
- W4319785825 title "Comparison of theoretical methods via different ways for assessing the heat of formation of cubane" @default.
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- W4319785825 doi "https://doi.org/10.1002/poc.4499" @default.
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