. 2023 Apr 4;63(10):3018–3029. doi: 10.1021/acs.jcim.3c00024

Table 3. Level of Theory and BSSE-Corrected Interaction Energies (ΔE_BSSE, kcal/mol) for the TtBs Present in ATSP Cluster C0–1, C0–2, and C0–3.

level of theory	ΔE_BSSE (c0–1)	ΔE_BSSE (c0–2)	ΔE_BSSE (c0–3)
B3LYP/def2-SVP (this work)	–3.4	–1.2	–2.1
B3LYP-D3/def2-SVP	–3.4	–1.5	–2.0
B3LYP-D3/def2-TZVP	–3.5	–1.6	–2.1
M06-2X/def2-SVP	–3.4	–1.3	–2.1
M06-2X/def2-TZVP	–3.5	–1.6	–2.2

Table 3. Level of Theory and BSSE-Corrected Interaction Energies (ΔEBSSE, kcal/mol) for the TtBs Present in ATSP Cluster C0–1, C0–2, and C0–3.