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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	geom181_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9566938; Eh
	26-Aug-2024	geom113_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4039974; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2402-2302	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	19-Mar-2026	/PW P01W09O34-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.79480547; Eh
	19-Mar-2026	/PW P00W02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.06044090; Eh
	26-Aug-2024	geom112_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5224969; Eh
	6-Sep-2024	/PBE/PMo P01Mo06O22-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.00695467; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H10N2_12	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.93785309; eV
	25-Jun-2024	/Intermediates/Ag/100 C4H10N2_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.96597516; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-312.40028310; eV

Results 75751-75760 of 104126 (Search time: 0.046 seconds).