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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Oct-2021	TS2_SN2_am_hfib	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3743.40263790; Eh
	1-Oct-2021	TS2_SN2_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3843.76105909; Eh
	1-Oct-2021	TS2_C_tfmb	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3445.57329374; Eh
	1-Oct-2021	tfmb_9BBN_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-794.064931275; Eh
	1-Oct-2021	TS2_SN2_Cy	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3225.14663244; Eh
	1-Oct-2021	tfmb	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-455.145214535; Eh
	7-Mar-2021	4O-doped-Ni(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-407.49410726; eV
	7-Mar-2021	Cu(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-267.25026628; eV
	7-Mar-2021	Cu(100)-3x3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-267.44928105; eV
	7-Mar-2021	Ni(100)-3x3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.57600623; eV

Results 63751-63760 of 104471 (Search time: 0.036 seconds).