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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_5_P_1_5_F_1_P_1_5_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-768.05089861; Eh
	28-Feb-2026	S_5_P_1_5_F_P_1_5_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-867.97226387; Eh
	28-Feb-2026	S_4_R_1_4_R_1_4_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-628.67329139; Eh
	28-Feb-2026	S_5_P_1_5_F_P_1_5_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-867.98568736; Eh
	28-Feb-2026	S_5_P_1_5_F_1_P_1_5_F_1_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-768.06500217; Eh
	28-Feb-2026	S_5_P_1_5_F_P_1_5_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-867.98554686; Eh
	28-Feb-2026	S_5_P_1_5_F_1_P_1_5_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-768.06499838; Eh
	28-Feb-2026	S_4_R_1_4_R_1_4_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-628.64295887; Eh
	28-Feb-2026	S_4_R_1_4_R_1_4_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-628.64295983; Eh
	28-Feb-2026	Se_12_P_1_12_F_P_1_12_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-2711.76908532; Eh

Results 384421-384430 of 397199 (Search time: 0.251 seconds).