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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/PMo P00Mo03O10-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.19077605; Eh
	25-Jun-2024	/Intermediates/Ni/100 C7H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-340.94432480; eV
	18-Jun-2024	/Transition_states/Ru/0001 2512-2401+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2113-1112+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/111/Li_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	-	-258.76696303; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-239.33605846; eV
	26-Aug-2024	geom17_nox3_w6_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1429.5642605; Eh
	26-Aug-2024	geom61_nox2_w8_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1258.9382913; Eh
	26-Aug-2024	geom2_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.8091196; Eh
	6-Sep-2024	/PBE/PMo P00Mo02O08-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.47339964; Eh

Results 73511-73520 of 104128 (Search time: 0.045 seconds).