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

Search

previous
1
...
1203
1204
1205
1206
1207
1208
1209
...
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_allyl_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3263.20184246; 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
	23-Mar-2018	L5b_S1_DMM_TS_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95893085; Eh
	23-Mar-2018	L5b_S1_DMM_TS_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	23-Mar-2018	L5c_S1_allyl_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	30-Aug-2018	large_basis_A-4-I_trans-NiIPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1179.76388985; Eh
	23-Mar-2018	L5b_S1_DMM_olefin_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.98758069; Eh
	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
	23-Mar-2018	L5b_S1_DMM_TS_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.94131128; Eh

Results 12051-12060 of 104589 (Search time: 0.016 seconds).