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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Points ²I	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3010.6263894; Eh
	6-Sep-2024	/PBE/AsMo As01Mo09O31-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.31538407; Eh
	6-Sep-2024	/PBE/AsMo As01Mo09O34-4H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.14041539; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H11N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-209.11213624; eV
	25-Jun-2024	/Intermediates/Ir/100 C6H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.96117885; eV
	18-Jun-2024	/Transition_states/Zn/0001 2424-2316+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/Carbamate_esters/Carbamic-acid/top_M5c config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1125.34895927; eV
	15-Jul-2024	/Single-Points ⁴I_(Td)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3010.6002304; Eh
	15-Jul-2024	/Single-Points ²I_(SqP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3010.6179512; Eh
	26-Aug-2024	geom66_nox_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1088.2473397; Eh

Results 56441-56450 of 104126 (Search time: 0.035 seconds).