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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	TS_BH_m_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-1192.19915626; Eh
	1-Oct-2021	TS_BH_am_2_tfmvs	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-1152.86797571; Eh
	1-Oct-2021	TS2_SN2_tfmb	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3445.56752733; Eh
	1-Oct-2021	TS_BH_am_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-1192.20398806; Eh
	1-Oct-2021	TS_BH_am_hfib	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-1091.83288988; Eh
	1-Oct-2021	TS_BH_am_tfmb	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-794.006858018; Eh
	1-Oct-2021	TS_BH_m_hfib	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-1091.83090985; Eh
	1-Oct-2021	TS_BH_Cy	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-573.599547942; Eh
	7-Mar-2021	3O-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	-	-402.49579915; eV
	7-Mar-2021	1O-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	-	-391.23248420; eV

Results 62651-62660 of 104471 (Search time: 0.037 seconds).