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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2026	P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-884.70395492732155; Eh
	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
	2-Mar-2026	Compound 10 syn conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1292.1638386; Eh
	2-Mar-2026	Compound 8 syn conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1292.1661758; Eh
	2-Mar-2026	Compound 5 syn conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-836.7014508; Eh

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