Heats of formation of the atoms at 0K, :
I have tabulated recommended values for the heats of formation of the first and second row atomic elements at 0K in Table 3. There are (at least) two schools of thought with respect to the which atomic heat of formation data is most appropriate. Some authors prefer to use purely experimental data for the heats of formation (Curtiss, et. al., J.\ Chem. Phys. 106, 1063 (1997)). Others (Ochterski, et. al., J.\ Am. Chem. Soc. 117, 11299 (1995)), prefer to use a combination of experiment and computation to obtain more accurate values. The elements of concern are boron, beryllium and silicon. I have arranged Table 3 so that either may be used; the experimental results are on the top, while the computational results for the three elements with large experimental uncertainty are listed below that.
Вот что там написано.
Я понимаю, что этот термин режет слух. Для начала мне необходимо рассчитать энтальпию образования структуры барбитурата меди, а для нее нужно знать эти атомов, в т.ч. меди двухвалентной. Откуда их брать понятия не имею... в этом вся проблема