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

Search

previous
1
...
415
416
417
418
419
420
421
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-213.827373475; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-76.4313487658; Eh
	8-May-2017	Ru-5-13	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-355.88818883; eV
	29-Feb-2016	Int2b3-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.40147882; Eh
	29-Feb-2016	Int3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.34142444; Eh
	29-Feb-2016	Scan3b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.31849225; Eh
	17-Apr-2019	/Methylation_of_MC2_to_MeMC4 Dissociated_MC2_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.24758823; eV
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-483.005008892; Eh
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.27895306; eV
	29-Feb-2016	TS3b-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.37936856; Eh

Results 4171-4180 of 104124 (Search time: 0.006 seconds).