. 2018 Jul 26;3(7):8344–8354. doi: 10.1021/acsomega.8b01231

Table 2. Solvation Free Energy (kcal mol^–1) of Methylated Nucleobases in Pure Water Compared with Previous Works.

s. no.	FFs/method	m-adenine	m-thymine	m-guanine	m-cytosine	m-uracil
1	our work	–14.9 ± 0.08	–13.4 ± 0.08	–22.6 ± 0.09	–19.6 ± 0.06	–13.9 ± 0.06
2	experimental²⁸	–13.6	–9.1 to −12.7
3	AM1/SM2²¹	–20.9	–13.3	–24.3	–18.7	–14.8
4	QM/MM⁵³	–5.1	–8.5	–13.5	–16.3	–9.9

Table 2. Solvation Free Energy (kcal mol–1) of Methylated Nucleobases in Pure Water Compared with Previous Works.