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

Search

previous
1
...
1519
1520
1521
1522
1523
1524
1525
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	DAB-Me	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-266.712719175; Eh
	30-Aug-2018	aniline	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-287.606134639; Eh
	30-Aug-2018	PhCOH	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-345.574589447; Eh
	30-Aug-2018	H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-76.4202716110; Eh
	6-Sep-2018	1_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87027843; Eh
	6-Sep-2018	2_Garleek_MM3	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; --mm; 'qmm	LANL2DZ; 6-31G*	-1350.87728548; Eh
	6-Sep-2018	2_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86233600; Eh
	6-Sep-2018	1_ONIOM_UFF	Funes-Ardoiz, Ignacio	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; wB97XD; UFF	LANL2DZ; 6-31G*	-1350.86512279; Eh
	30-Aug-2018	III_triplet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1038.09183999; Eh
	30-Aug-2018	III_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-1038.07780368; Eh

Results 15211-15220 of 103542 (Search time: 0.012 seconds).