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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	nacn_2cat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-417.465533524; Eh
	28-Aug-2024	nacn_4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-1020.91693918; Eh
	16-Jan-2026	/FG_dataset/amidines/zn/0001 zn-4aZi-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.04554151; eV
	28-Aug-2024	kcn_9an_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6328.49775046; Eh
	28-Aug-2024	kcn_9cat_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6142.53824950; Eh
	28-Aug-2024	kcn_6cat_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4064.00335979; Eh
	28-Aug-2024	kcn_9_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6235.53605034; Eh
	28-Aug-2024	kcn_2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-1385.63019941; Eh
	28-Aug-2024	kcn_6_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4157.00068864; Eh
	6-Sep-2024	/M06L/W W10O32-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 78321-78330 of 104126 (Search time: 0.046 seconds).