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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Oct-2018	b_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.49999121; Eh
	15-Oct-2018	5x_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.24186363; Eh
	11-Apr-2021	/Diels_Alder ts-ma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-958.416699756; Eh
	8-Nov-2018	/water/complexes aq-nhcptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-845.1136064; Eh
	8-Nov-2018	/water/complexes aq-nhcrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-718.5256605; Eh
	8-Nov-2018	/water/complexes aq-nhcrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1916.4579551; Eh
	15-Oct-2018	a_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24166455; Eh
	15-Oct-2018	7_1_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g(d)	-1304.66897164; Eh
	15-Oct-2018	TS2x_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.17840270; Eh
	15-Oct-2018	b_2_freq	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g(d)	-1400.49999121; Eh

Results 11721-11730 of 104589 (Search time: 0.01 seconds).