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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2024	/Cu/BS1/PMe3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3693.18618795; Eh
	9-May-2024	/Cu/BS1/PMe3 B3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-890.148341111; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Ir_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.45793179; eV
	26-Aug-2024	geom101_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6451631; Eh
	26-Aug-2024	geom160_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0220692; Eh
	9-May-2024	/Cu/BS2/NHC_CF3 B0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-6016.2259069; Eh
	18-Jun-2024	/Transition_states/Co/0001 2424-2324	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2324-2224	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-4aZ8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.37065097; eV
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-4aZ9-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.53660667; eV

Results 71481-71490 of 104445 (Search time: 0.049 seconds).