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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_41_R_1_41_R_1_41_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2003.60833249; 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
	28-Feb-2026	S_4_P_1_4_O_P_1_4_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-704.48530385; Eh
	28-Feb-2026	S_4_P_1_4_F_P_1_4_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-828.74368440; Eh
	28-Feb-2026	S_4_P_1_4_F_1_P_1_4_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-728.80812761; Eh
	28-Feb-2026	S_4_P_1_4_O_P_1_4_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-704.48501336; Eh
	28-Feb-2026	S_4_P_1_4_F_P_1_4_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-828.74359049; Eh
	28-Feb-2026	S_4_P_1_4_F_1_P_1_4_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-728.80812296; Eh
	28-Feb-2026	S_4_P_1_4_O_P_1_4_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-704.48501524; Eh

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