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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_P_SACs/M_tr_C5P2/Cu_tr_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.49588368; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P2/Pd_tr_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.40223983; eV
	31-Jul-2023	/P_carbons/tr_C5P1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-649.42575992; eV
	28-Aug-2024	tsc120cn_2c_kcn4_triplet_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D)	-7343.88578305; Eh
	26-Aug-2024	geom49_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1411746; Eh
	6-Sep-2024	/M06L/W W11O40-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W12O40-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom143_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7817321; Eh
	26-Aug-2024	geom143_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0211375; Eh
	11-Sep-2024	VIe	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1473.37000748; Eh

Results 79301-79310 of 104126 (Search time: 0.047 seconds).