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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_33_P_1_33_O_P_1_33_O_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-933.84565566; Eh
	28-Feb-2026	S_33_P_1_33_F_1_P_1_33_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-958.18965646; Eh
	28-Feb-2026	S_33_R_1_33_R_1_33_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-858.07637386; Eh
	28-Feb-2026	S_39_P_1_39_F_1_P_1_39_F_1_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1495.37752975; Eh
	28-Feb-2026	S_39_P_1_39_F_P_1_39_F_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1595.28099287; Eh
	28-Feb-2026	S_39_P_1_39_O_P_1_39_O_sp_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point	DFT	def2-QZVPP; def2-QZVPP/C; def2/J	-1470.98846407; Eh
	28-Feb-2026	S_39_P_1_39_F_P_1_39_F_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1595.18933079; Eh
	28-Feb-2026	S_39_P_1_39_O_P_1_39_O_hess_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	-	-1470.93292716; Eh
	28-Feb-2026	S_39_P_1_39_F_1_P_1_39_F_1_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1495.28610597; Eh
	28-Feb-2026	S_39_P_1_39_F_P_1_39_F_opt_orca	Mulks, Florian; Barrera, Yoshio	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	-	-1595.18932549; Eh

Results 388251-388260 of 397899 (Search time: 0.262 seconds).