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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_14_P_1_14_F_P_1_14_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-787.12971312; Eh
	28-Feb-2026	S_14_P_1_14_F_1_P_1_14_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-687.21604043; Eh
	28-Feb-2026	S_14_P_1_14_O_P_1_14_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-662.88141054; Eh
	28-Feb-2026	S_14_R_1_14_R_1_14_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-587.06202733; Eh
	28-Feb-2026	S_19_P_1_19_F_P_1_19_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-787.21604869; Eh
	28-Feb-2026	S_19_P_1_19_O_P_1_19_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-662.93166347; Eh
	28-Feb-2026	S_19_R_1_19_R_1_19_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-587.11200039; Eh
	28-Feb-2026	S_19_P_1_19_O_P_1_19_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-662.89173607; Eh
	28-Feb-2026	S_19_P_1_19_F_P_1_19_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-787.13816556; Eh
	28-Feb-2026	S_19_P_1_19_O_P_1_19_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-662.89172642; Eh

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