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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Dec-2023	propene_des_scan14	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Single point	DFT	-	-300.64037984; eV
	17-Dec-2023	ts5_scan_156	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.17448978; eV
	17-Dec-2023	ts5_scan_126	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.51715683; eV
	17-Dec-2023	ts4_scan_243	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.91383307; eV
	3-Nov-2023	7m-TS_D_-E	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4351.68329575; Eh
	17-Dec-2023	C1_H_act_scan_120	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-310.03323309; eV
	17-Dec-2023	C1_H_act_scan_152	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.16842936; eV
	17-Dec-2023	C1_H_act_scan_228	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.83838698; eV
	17-Dec-2023	propene_des_scan15	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Single point	DFT	-	-300.45543912; eV
	17-Dec-2023	propene_des_scan12	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Single point	DFT	-	-301.12554897; eV

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