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- W2021095103 endingPage "12453" @default.
- W2021095103 startingPage "12447" @default.
- W2021095103 abstract "Total atomization energies and enthalpies of formation (0 and 298.15 K) are evaluated using the high-accuracy extrapolated ab initio thermochemistry (HEAT) scheme for the two stable singlet C3H2 carbenes [cyclopropenylidene (c-C3H2) and propadienylidene (vinylidencarbene, l-C3H2)], as well as for the 2-propynyl (propargyl, C3H3) radical. In the case of propargyl, the HEAT protocol predicts an enthalpy of formation of 354.9 ± 1.0 kJ mol−1 for 0 K; corresponding values of 498.1 ± 1.0 and 555.6 ± 1.0 kJ mol−1 are estimated for c-C3H2 and l-C3H2. Additional consideration of temperature corrections leads to estimates of 352.2 ± 1.0, 497.1 ± 1.0, and 556.7 ± 1.0 kJ mol−1 for the heats of formation at 298.15 K of the propargyl radical, c-C3H2, and l-C3H2, respectively. Potential strategies for simplifying the HEAT protocol are also investigated and shown to have negligible impact on accuracy." @default.
- W2021095103 created "2016-06-24" @default.
- W2021095103 creator A5027671553 @default.
- W2021095103 creator A5041891465 @default.
- W2021095103 creator A5076461765 @default.
- W2021095103 creator A5079016527 @default.
- W2021095103 date "2009-07-07" @default.
- W2021095103 modified "2023-10-16" @default.
- W2021095103 title "High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C<sub>3</sub>H<sub>2</sub> Carbenes" @default.
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