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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	64-TpBr_3Ag_CHCF3_CH4_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1378.12409095; Eh
	26-Aug-2024	w_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-76.4148633544; Eh
	8-Nov-2024	65-TpBr_3Ag_CHCF3_CH4_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1378.12270324; Eh
	8-Nov-2024	67-Rh2-Ac4-C-Ph-CO2Et	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1670.72790035; Eh
	8-Nov-2024	66-Rh2-Ac4-CHCO2Et	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1439.62660272; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_117 disp_117	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60804134; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_HLT_b3lyp_gd3bj_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3373.8335512; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_HLT_b3lyp_6311Gdp_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3373.3640484; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_HLT_b3lyp_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3373.3640484; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_HLT_6311Gdp_m062x	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-311G(D,P)	-3372.0872843; Eh

Results 80131-80140 of 104126 (Search time: 0.05 seconds).