. Author manuscript; available in PMC: 2023 Aug 4.

Published in final edited form as: J Phys Chem A. 2017 May 25;121(22):4379–4387. doi: 10.1021/acs.jpca.7b03195

Table 1:

Computational schemes tested^a

scheme	E	ZPVE & $Δ_{0}^{T} H$
small	DLPNO-CCSD(T)/def2-TZVP//RI-MP2/def2-TZVP	B3LYP-D3(BJ)/def2-TZVP
medium	DLPNO-CCSD(T)/def2-QZVP//RI-MP2/def2-TZVP	B3LYP-D3(BJ)/def2-TZVP
large	DLPNO-CCSD(T)/def2-QZVP//RI-MP2/def2-QZVP	B3LYP-D3(BJ)/def2-TZVP
medium-DFT	DLPNO-CCSD(T)/def2-QZVP//B3LYP-D3(BJ)/def2-TZVP	B3LYP-D3(BJ)/def2-TZVP
small+	E (small) + A E (RI-MP2)^b	B3LYP-D3(BJ)/def2-TZVP
G4^c	G4	G4
G4-E	G4	B3LYP-D3(BJ)/def2-TZVP

a unless specified, Δ_fH^○ were computed via Eq. (1);

b ΔE(RI-MP2)= E(RI-MP2/def2-QZVP//RI-MP2/def2-TZVP)−E(RI-MP2/def2-TZVP//RI-MP2/def2-TZVP);

c Δ_fH^○ were computed via conventional atomization procedure using atomic data from Ref. 39