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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2026	S_37_P_1_37_F_P_1_37_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1438.55036257; Eh
	28-Feb-2026	S_36_R_1_36_R_1_36_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1081.63878422; Eh
	28-Feb-2026	S_37_P_1_37_F_P_1_37_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1438.26986954; Eh
	28-Feb-2026	S_37_P_1_37_O_P_1_37_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1314.01682329; Eh
	28-Feb-2026	S_37_P_1_37_F_1_P_1_37_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1338.35881259; Eh
	28-Feb-2026	S_37_P_1_37_F_P_1_37_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1438.26990386; Eh
	28-Feb-2026	S_37_P_1_37_F_1_P_1_37_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1338.35885711; Eh
	28-Feb-2026	S_36_R_1_36_R_1_36_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1081.17975630; Eh
	28-Feb-2026	S_4_P_1_4_F_P_1_4_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-828.78058720; Eh
	28-Feb-2026	S_4_P_1_4_F_1_P_1_4_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-728.84087405; Eh

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