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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	56-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.94477731; Eh
	8-Nov-2024	58-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.94601273; Eh
	14-Aug-2024	C60CPH-65-Gd-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	GENECP	-3245.19085471; Eh
	8-Nov-2024	60-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-5437.14357082; Eh
	8-Nov-2024	57-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.92191300; Eh
	8-Nov-2024	59-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4120.92759526; Eh
	14-Aug-2024	C60	Cui, Chengxing	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	6-31G(D,P)	-2285.45607860; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_085 disp_085	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61074475; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3372.99933565; Eh
	26-Aug-2024	pyrrole_phenyl_imine_w3_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2835.27420703; Eh

Results 77231-77240 of 104126 (Search time: 0.046 seconds).