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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_N_SACs/M_tr_C4N2/Co_tr_C4N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.14419406; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N2/Ni_tr_C4N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.57711728; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4X0/Au_tr_C4X0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.99579908; eV
	10-Sep-2024	PtCl2_keto3S_acet_carbon	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1960.56414435; eV
	28-Aug-2024	SP_tsc120cn_2c_kcn4_triplet_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM062X	6-311+G(D,P)	-7343.1563932; Eh
	28-Aug-2024	SP_tsc120cn_2c_kcn4_radan_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	11-Sep-2024	TS(IIIf-IVf)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.85918456; Eh
	11-Sep-2024	TS(IIIf-Vf)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.85716765; Eh
	11-Sep-2024	TS(IVf-VIf)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1587.86092971; Eh
	18-Jun-2024	/Transition_states/Au/111 2314-2211	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 81031-81040 of 104124 (Search time: 0.048 seconds).