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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_C4N1/Cu_tr_C4N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-631.40372134; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N2/Pd_tr_C4N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-632.17178539; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1/Ag_tr_C4N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.09428992; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1/Zn_tr_C4N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.98958639; 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
	29-Jul-2024	TSE3b-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1074.09490563; 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
	28-Aug-2024	SP_tsc120cn_2c_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	11-Sep-2024	VIIIb	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1225.79328950; Eh
	10-Sep-2024	PtCl2_1S_hcl	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1982.96898754; eV

Results 2281-2290 of 100136 (Search time: 0.004 seconds).