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

Search

previous
1
...
7498
7499
7500
7501
7502
7503
7504
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2024	/generics/BS2 PCF3_3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1354.7296436; Eh
	9-May-2024	/generics/BS2 B_OH_3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-252.6279108; Eh
	9-May-2024	/generics/BS2 PhPh	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-463.5026709; Eh
	18-Jun-2024	/Transition_states/Co/0001 2202-1101+1101	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	9-May-2024	/Pd/BS1/NHC_CF3 A1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3831.30547696; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 A2	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3831.33842999; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 A3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1744.01701830; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1743.99028572; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 A5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1491.56673662; Eh
	9-May-2024	/Pd/BS1/NHC_CF3 A0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1928.52495395; Eh

Results 75001-75010 of 104126 (Search time: 0.046 seconds).