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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	48-TpF27_Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4802.40648299; Eh
	8-Nov-2024	50-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4802.40531987; Eh
	8-Nov-2024	49-k2-TpF27Ag_C-Ph-CO2Et_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4802.38117110; Eh
	8-Nov-2024	51-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4802.37967504; Eh
	6-Sep-2024	/M06L/W W04O15-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W02O07-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	8-Nov-2024	13-TSSec-EthOxyA	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73967995; Eh
	8-Nov-2024	14-TSSec-EthOxyB	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.74059430; Eh
	8-Nov-2024	15-CH4	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-40.5231404092; Eh
	19-Nov-2024	/Ag/211/K_3_H2O/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.11101754; eV

Results 661-670 of 100136 (Search time: 0.003 seconds).