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Collection hits:

Collection Name
bis-(2-thiopyrimidine)_derivatives

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-960.27085379457492; Eh
	28-Feb-2026	P2_OIA_4_Ph3P+_PPh3+_C36H30P2_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2067.43986461456052; Eh
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point Minimum	DFT	-	-884.41994828128907; Eh
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-884.41979183601836; Eh
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point Minimum	DFT	-	-959.99094661301694; Eh
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Geometry optimization	DFT	-	-959.99094285014507; Eh
	10-Oct-2024	/Other_optimizations 3a-f-anion_dmso_RI-SCS-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-SCS-MP2	aug-cc-pVTZ; aug-cc-pVQZ/C	-2305.15524967; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_RI-SCS-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-SCS-MP2	aug-cc-pVTZ; aug-cc-pVQZ/C	-2307.99064506; Eh
	10-Oct-2024	/Other_optimizations 3a-f-cation_dmso_RI-MP2	Nesterov, Dmytro	Orca; 5.0.3; RELEASE	Geometry optimization	RI-MP2	cc-pVTZ; cc-pVQZ/C	-2307.97932672; Eh

Results 385351-385360 of 397032 (Search time: 0.216 seconds).