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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/Ru/0001 2415-2316	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	6-Sep-2024	/PBE/PMo P00Mo06O21-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.89914192; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H7NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-322.00680528; eV
	25-Jun-2024	/Intermediates/Au/100 C3H7NO_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-213.80241438; eV
	25-Jun-2024	/Intermediates/Ni/100 C9H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-359.00304704; eV
	18-Jun-2024	/Transition_states/Ru/0001 2421-2412+0011	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/NEB/CO2+H2O_e_COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-258.64231000; eV
	6-Sep-2024	/PBE/PMo P00Mo03O11-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.73054485; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H8O3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.09719418; eV
	25-Jun-2024	/Intermediates/Ni/100 C8H10_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-357.63280273; eV

Results 71191-71200 of 104445 (Search time: 0.041 seconds).