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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Rh/111 2313-2213	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-252.87021777; eV
	26-Aug-2024	geom2_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.8076042; Eh
	26-Aug-2024	geom109_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.3996561; Eh
	26-Aug-2024	geom5_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.6286243; Eh
	26-Aug-2024	geom171_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5268179; Eh
	6-Sep-2024	/PBE/Nb Nb09O27-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.69144189; Eh
	18-Jun-2024	/Transition_states/Rh/111 2401-2302	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/110/K_3_H2O/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.84675050; eV
	25-Apr-2024	/Ag/110/K_3_H2O/CO2 freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-253.84626000; eV

Results 75351-75360 of 104126 (Search time: 0.045 seconds).