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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_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-476.44183057; Eh
	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_41_P_1_41_F_P_1_41_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2203.24879758; Eh
	28-Feb-2026	S_41_P_1_41_O_P_1_41_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2078.95879265; Eh
	28-Feb-2026	S_41_R_1_41_R_1_41_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2003.35712862; Eh
	28-Feb-2026	S_41_P_1_41_F_P_1_41_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2203.50267572; Eh
	28-Feb-2026	S_41_P_1_41_O_P_1_41_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2079.25290656; Eh
	28-Feb-2026	S_41_P_1_41_F_P_1_41_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2203.50250439; Eh
	28-Feb-2026	S_41_P_1_41_O_P_1_41_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-2079.25270907; Eh
	28-Feb-2026	S_41_R_1_41_R_1_41_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-2003.61017005; Eh

Results 384401-384410 of 397199 (Search time: 0.247 seconds).