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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_dimer2_1120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.11857564; eV
	2-Aug-2018	MDsnap_dimer2_900	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.64424762; eV
	6-Aug-2020	/freq/gasses Cl2	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-3.57508520; eV
	23-Mar-2018	L5b_S1_DMM_olefin_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	23-Mar-2018	L5b_S2_NH3_TS_exo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37737255; Eh
	23-Mar-2018	L5b_S2_NH3_TS_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37229749; Eh
	23-Mar-2018	L5b_S1_allyl_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20573294; Eh
	23-Mar-2018	L5b_S1_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20650181; Eh
	23-Mar-2018	L5b_S2_NH3_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37890471; Eh
	23-Mar-2018	L5b_S2_NH3_TS_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-2974.37093754; Eh

Results 13831-13840 of 103542 (Search time: 0.009 seconds).