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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Nov-2021	Au-CoO-CO2_991	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-809.43072397; eV
	15-Nov-2021	H2O	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-14.21290016; eV
	26-Aug-2024	geom39_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4623588; Eh
	26-Aug-2024	geom12_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3506612; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H9NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-577.44699189; eV
	25-Jun-2024	/Intermediates/Cu/110 C4H6_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.44339548; eV
	25-Jun-2024	/Intermediates/Cu/110 C2H6O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-298.87516141; eV
	29-Jan-2024	Zr_TS1_OCH3	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
	31-Jan-2022	/Periodic_Surface HS_Co-O_Surface	Hegner, Franziska Simone	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-697.54982799; eV
	18-Jun-2024	/Transition_states/Os/0001 2302-1201+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 31381-31390 of 104079 (Search time: 0.022 seconds).