ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1202
1203
1204
1205
1206
1207
1208
...
10459
next

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	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99774636; Eh
	23-Mar-2018	L8b_S2_NH3_TS_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3203.01914703; Eh
	23-Mar-2018	L5c_S1_DMM_olefin_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99872369; Eh
	23-Mar-2018	L8b_S2_NH3_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3203.02007890; 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_DMM_olefin_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	23-Mar-2018	L5c_S1_DMM_olefin_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99759602; Eh
	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_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20247352; Eh
	23-Mar-2018	L5b_S1_DMM_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.96341677; Eh

Results 12041-12050 of 104589 (Search time: 0.01 seconds).