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

Search

previous
1
...
2248
2249
2250
2251
2252
2253
2254
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	mech_rol3_Cl2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1980.04977022; eV
	18-Sep-2019	ads_epo-Pt-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2039.19689506; eV
	18-Sep-2019	mech_rol3_Cl3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1983.12294181; eV
	8-May-2017	Pd-2-03	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-291.01839536; eV
	8-May-2017	Pd-6-06	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-268.49138340; eV
	8-May-2017	Ru-9-06	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-343.68002331; eV
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_6311dp TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-849.937296783; Eh
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site ts_2_3_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-931.87375166; eV
	8-Jun-2020	/MC1_to_BC TS2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1374.39187187; eV
	24-Feb-2020	/SupportingStructures/Benchmark/m062x TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-31+G(D,P)	-635.548922599; Eh

Results 22501-22510 of 104508 (Search time: 0.016 seconds).