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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	geom66_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3504201; Eh
	6-Sep-2024	/PBE/AsMo As02Mo06O26-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.44683167; Eh
	6-Sep-2024	/PBE/AsMo As02Mo06O26-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.45178638; Eh
	25-Jun-2024	/Intermediates/Cu/100 C4H10N2_18	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.40598989; eV
	18-Jun-2024	/Transition_states/Zn/0001 2414-2302+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 O_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	15-Jul-2024	/Single-Points ²TS3ᴛʜꜰ	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3242.7313707; Eh
	15-Jul-2024	/Single-Points ²Fᴘʀᴄ	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3242.7320754; Eh
	15-Jul-2024	/Single-Points ²Fc1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3242.7434518; Eh
	25-Jun-2024	/Intermediates/Cu/100 C4H10N2_19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.86136250; eV

Results 56231-56240 of 104126 (Search time: 0.032 seconds).