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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_22_R_1_22_R_1_22_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-822.51910704; Eh
	28-Feb-2026	S_28_P_1_28_F_1_P_1_28_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-960.04890013; Eh
	28-Feb-2026	S_28_P_1_28_O_P_1_28_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-935.74268282; Eh
	28-Feb-2026	S_28_P_1_28_F_P_1_28_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1060.00069160; Eh
	28-Feb-2026	S_28_P_1_28_O_P_1_28_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-935.67231876; Eh
	28-Feb-2026	S_28_P_1_28_F_P_1_28_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1059.90101863; Eh
	28-Feb-2026	S_28_P_1_28_F_1_P_1_28_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-959.94638969; Eh
	28-Feb-2026	S_28_P_1_28_O_P_1_28_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-935.67232601; Eh
	28-Feb-2026	S_28_P_1_28_F_P_1_28_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1059.90102985; Eh
	28-Feb-2026	S_28_R_1_28_R_1_28_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-859.75986777; Eh

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