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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom9_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3678.78484828; Eh
	8-Nov-2024	06-TpBrCF3_2Ag_CHCO2Et-C4H8	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73931811; Eh
	8-Nov-2024	07-TSPrim-OxyA	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73031039; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_236 disp_236	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61065654; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_205 disp_205	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61584224; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom1_w4_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3679.2651247; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom18_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3678.78088131; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom1_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3678.78615489; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom1_w4_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3679.7644867; Eh
	6-Sep-2024	/M06L/W W03O11-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 80141-80150 of 104126 (Search time: 0.05 seconds).