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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_15_R_1_15_R_1_15_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-626.31238875; Eh
	28-Feb-2026	S_20_P_1_20_F_1_P_1_20_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-765.66902970; Eh
	28-Feb-2026	S_20_P_1_20_F_P_1_20_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-865.57833535; Eh
	28-Feb-2026	S_1_R_1_1_R_1_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-397.95973311; Eh
	28-Feb-2026	S_20_P_1_20_F_1_P_1_20_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-765.69091650; Eh
	28-Feb-2026	S_20_P_1_20_F_P_1_20_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-865.59764596; Eh
	28-Feb-2026	S_20_P_1_20_O_P_1_20_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-741.35011537; Eh
	28-Feb-2026	S_20_P_1_20_F_P_1_20_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-865.59765167; Eh
	28-Feb-2026	S_20_P_1_20_F_1_P_1_20_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-765.69062698; Eh
	28-Feb-2026	S_1_R_1_1_R_1_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-397.74948595; Eh

Results 387541-387550 of 397899 (Search time: 0.261 seconds).