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Calculation of molecular geometries and harmonic vibrational frequencies are pre-requisites for thermochemistry calculations. Contrary to conventional wisdom, this paper demonstrates that quantum chemical predictions of the thermochemistry of many ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::432b8f9296ea71c83e4b0ab4a93a0b05
https://doi.org/10.26434/chemrxiv-2023-r0phz
https://doi.org/10.26434/chemrxiv-2023-r0phz
