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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_3_R_1_3_R_1_3_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-476.44183160; Eh
	28-Feb-2026	S_7_P_1_7_F_1_P_1_7_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-597.49396527; Eh
	28-Feb-2026	S_7_P_1_7_F_P_1_7_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-697.49413674; Eh
	28-Feb-2026	S_6_R_1_6_R_1_6_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-859.11921093; Eh
	28-Feb-2026	S_7_P_1_7_F_1_P_1_7_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-597.24626634; Eh
	28-Feb-2026	S_7_P_1_7_F_P_1_7_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-697.23880959; Eh
	28-Feb-2026	S_7_P_1_7_F_1_P_1_7_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-597.24626613; Eh
	28-Feb-2026	S_7_P_1_7_O_P_1_7_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-573.00020849; Eh
	28-Feb-2026	S_7_P_1_7_F_P_1_7_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-697.23880658; Eh
	28-Feb-2026	S_6_R_1_6_R_1_6_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-859.27573890; Eh

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