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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2023	C_N2_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4178.9231782; Eh
	25-Jun-2024	/Intermediates/Ni/110 C3H7NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-438.45243896; eV
	15-Feb-2023	D	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-4361.25713665; Eh
	15-Nov-2023	SP_P4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.7675516; Eh
	16-Feb-2023	/M_S_din6_s_c5/Ru_S_din6_s_c5 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.27799802; eV
	25-Jun-2024	/Intermediates/Ni/110 C2H5NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-422.16408859; eV
	6-Sep-2024	/BP86/V V06O19-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Os/0001 2322-2223	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/110 C3H7NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-674.47557081; eV
	15-Feb-2023	PF₆-	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-940.721132902; Eh

Results 29101-29110 of 104510 (Search time: 0.018 seconds).