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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom10_w7_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-535.272518; Eh
	26-Aug-2024	geom60_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9699887; Eh
	26-Aug-2024	geom2_w10_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-764.728171; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.41083735; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.39643108; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H8N2_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.75943742; eV
	18-Jun-2024	/Transition_states/Ru/0001 2512-2413	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-253.17033067; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H8N2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.11092786; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H8N2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.20707038; eV

Results 75251-75260 of 104126 (Search time: 0.156 seconds).