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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_35_R_1_35_R_1_35_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-739.56751309; Eh
	28-Feb-2026	S_35_R_1_35_R_1_35_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-739.56751520; Eh
	28-Feb-2026	S_40_P_1_40_F_1_P_1_40_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1872.99041741; Eh
	28-Feb-2026	S_3_P_1_3_O_P_1_3_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-552.50361229; Eh
	28-Feb-2026	S_3_R_1_3_R_1_3_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-476.54521196; Eh
	28-Feb-2026	S_40_P_1_40_F_P_1_40_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1972.95423739; Eh
	28-Feb-2026	S_40_P_1_40_F_1_P_1_40_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1873.06284125; Eh
	28-Feb-2026	S_40_P_1_40_F_1_P_1_40_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1873.06283440; Eh
	28-Feb-2026	S_3_P_1_3_O_P_1_3_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-552.41607859; Eh
	28-Feb-2026	S_3_R_1_3_R_1_3_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-476.44183057; Eh

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