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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2018	L5c_S1_DMM_olefin_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99477170; Eh
	23-Mar-2018	L5c_S1_DMM_olefin_exo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99905835; Eh
	23-Mar-2018	L5c_S1_DMM_olefin_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3759.00267606; Eh
	23-Mar-2018	L5c_S1_DMM_olefin_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99774636; Eh
	23-Mar-2018	L5c_S1_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20247352; Eh
	23-Mar-2018	L5c_S1_allyl_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20008855; Eh
	8-May-2019	/MnN4 MnN4-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-652.42379573; eV
	23-Mar-2018	L5c_S1_allyl_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	23-Mar-2018	L5b_S1_DMM_TS_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95332950; Eh
	23-Mar-2018	L5b_S1_DMM_olefin_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99052840; Eh

Results 13971-13980 of 103542 (Search time: 0.01 seconds).