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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	geom16_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5346473; Eh
	6-Sep-2024	/PBE/Nb Nb01O05-4H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.45468974; Eh
	18-Jun-2024	/Transition_states/Rh/111 1311-1301+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_234 disp_234	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61995465; eV
	26-Aug-2024	geom16_nox3_w5_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1352.66605572; Eh
	26-Aug-2024	geom59_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3415685; Eh
	26-Aug-2024	geom107_ae_A_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G	-6741.58959626; Eh
	26-Aug-2024	geom299_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9561749; Eh
	6-Sep-2024	/PBE/Nb H6O3	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.60108722; Eh
	18-Jun-2024	/Transition_states/Rh/111 2121-2111+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 71961-71970 of 104408 (Search time: 0.048 seconds).