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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Nov-2024	/Reactivity octa75-1-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity octa75-1-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	FLUOmethyletherhelix00a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4834847; Eh
	28-Aug-2024	FLUOmethyletherhelix00c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4841608; Eh
	28-Aug-2024	FLUOmethyletherhelix00b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4840178; Eh
	28-Aug-2024	FLUOmethyletherhelix00d	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.486045; Eh
	29-Jul-2024	CO2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-188.579763639; Eh
	28-Aug-2024	bme	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-386.091448138; Eh
	7-Nov-2024	/Reactivity octa50-1-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity octa50-1-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

Results 621-630 of 100136 (Search time: 0.003 seconds).