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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2024	/1L I4_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-877.688550621; Eh
	4-Sep-2024	/1L I8_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-992.224952677; Eh
	4-Sep-2024	/1L I2t_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-799.058923293; Eh
	4-Sep-2024	/1L I7_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-1104.38411846; Eh
	4-Sep-2024	/1L TS4t_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-992.208858813; Eh
	4-Sep-2024	/1L TS4c_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-992.205135296; Eh
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_1/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-259.58002999; eV
	9-Sep-2024	/Ni_F_Ni_1/111_001/2_layer/NEB/CH3CO_CO+CH3 neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-451.85276504; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Zn_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.83844943; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Ru_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.48262639; eV

Results 1801-1810 of 100136 (Search time: 0.004 seconds).