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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom4_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.8059364; Eh
	26-Aug-2024	geom147_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9619808; Eh
	26-Aug-2024	azido2_w5_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1435.03127514; Eh
	26-Aug-2024	geom4_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1367116; Eh
	26-Aug-2024	geom23_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1499177; Eh
	16-Jan-2026	/FG_dataset/group3S/ru/0001 ru-24S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-462.10655618; eV
	16-Jan-2026	/FG_dataset/amidines/zn/0001 zn-26Z1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-111.10529415; eV
	16-Jan-2026	/FG_dataset/amides/ir/111 ir-49X4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-494.21061250; eV
	26-Aug-2024	geom23_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7977324; Eh
	6-Sep-2024	/M06L/Mo Mo01O04-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 80991-81000 of 104124 (Search time: 0.049 seconds).